#------------------------------------------------------------------------------
#$Date: 2022-11-05 02:51:29 +0000 (Sat, 05 Nov 2022) $
#$Revision: 278947 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/42/2244202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244202
loop_
_publ_author_name
'Kamolov, Sanjar'
'Babaev, Bakhrom'
'Ibragimov, Aziz'
'Yakubov, Yuldash'
'Abdullaev, Akhrorjon'
'Ibragimov, Bakhtiyar'
'Ashurov, Jamshid'
_publ_section_title
;
Synthesis, structure and Hirshfeld surface analysis of
diaquadinitratobis(4-nitroaniline)copper(II)
;
_journal_coeditor_code YZ2022
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022010404
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Cu (N O3)2 (C6 H6 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety 'C12 H16 Cu N6 O12'
_chemical_formula_sum 'C12 H16 Cu N6 O12'
_chemical_formula_weight 499.86
_chemical_name_systematic
;
Diaquadinitratobis(4-nitroaniline)copper(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 92.286(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4741(2)
_cell_length_b 22.5679(6)
_cell_length_c 7.6478(2)
_cell_measurement_reflns_used 2724
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 70.1780
_cell_measurement_theta_min 3.9040
_cell_volume 944.05(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0621
_diffrn_reflns_av_unetI/netI 0.0481
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 8364
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.518
_diffrn_reflns_theta_min 3.918
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 2.382
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82883
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour 'metallic greenish green'
_exptl_crystal_density_diffrn 1.758
_exptl_crystal_description needle
_exptl_crystal_F_000 510
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.14
_refine_diff_density_max 0.523
_refine_diff_density_min -0.872
_refine_ls_extinction_coef 0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick 2015a)
;
_refine_ls_goodness_of_fit_ref 1.042
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 159
_refine_ls_number_reflns 1832
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.042
_refine_ls_R_factor_all 0.0579
_refine_ls_R_factor_gt 0.0449
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.7131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1140
_refine_ls_wR_factor_ref 0.1232
_reflns_number_gt 1457
_reflns_number_total 1832
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2022sup1.cif
_cod_data_source_block I
_cod_database_code 2244202
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.674
_shelx_estimated_absorpt_t_max 0.731
_shelx_hkl_file
;
0 0 -1 -0.22 0.72
0 0 1 -0.22 0.84
0 0 2 2699.79 132.54
0 0 2 2771.48 134.21
0 0 -2 2854.88 132.75
0 0 3 -1.05 2.59
0 0 4 6.16 4.67
0 0 -5 4.76 5.50
0 0 5 -2.13 4.92
0 0 5 -1.88 4.03
0 0 5 7.59 6.63
0 0 -6 437.35 39.80
0 0 6 548.27 44.35
0 0 6 480.51 37.97
0 0 -7 -3.93 6.86
0 0 -7 -3.24 7.49
0 0 -8 2.77 6.86
0 0 -8 13.60 7.87
0 0 9 2.70 3.73
0 0 -9 2.05 3.59
0 0 -9 3.33 4.11
0 1 1 1220.88 61.73
0 -1 1 1318.20 63.25
0 1 -1 1310.18 61.80
0 1 1 1334.99 63.22
0 -1 1 1273.27 62.88
0 -1 1 1359.98 62.11
0 -1 1 1297.45 63.16
0 -1 1 1328.91 63.03
0 -1 -1 1359.59 63.08
0 -1 -2 247.94 15.22
0 1 -2 222.16 13.90
0 -1 2 226.33 15.11
0 -1 2 255.55 15.35
0 1 2 225.21 13.93
0 -1 2 273.28 16.50
0 1 2 257.37 16.17
0 -1 3 357.13 24.45
0 1 3 400.52 25.20
0 -1 3 386.74 23.24
0 -1 -3 329.09 22.54
0 1 4 7.69 5.06
0 -1 4 13.88 5.58
0 1 5 1259.98 76.64
0 -1 5 1239.78 72.24
0 1 5 1291.94 74.26
0 -1 5 1356.01 77.58
0 1 -5 1123.59 73.43
0 -1 -5 1164.33 74.24
0 1 6 19.09 9.65
0 1 6 21.41 7.80
0 -1 -6 9.01 6.97
0 -1 6 9.80 6.08
0 1 -6 8.85 7.31
0 -1 6 3.16 9.16
0 1 -7 25.76 10.28
0 -1 -7 54.46 15.30
0 1 -7 35.53 13.02
0 -1 -7 39.17 11.88
0 1 -8 -6.85 7.92
0 -1 -8 -3.35 7.17
0 -1 8 4.56 5.27
0 -1 -8 2.79 7.32
0 1 -8 2.75 5.88
0 -1 -9 41.83 8.48
0 1 9 27.31 6.42
0 1 -9 20.81 7.80
0 -1 9 23.69 5.87
0 1 -9 14.63 5.44
0 -1 -9 39.75 9.26
0 -2 0 2421.38 111.52
0 -2 0 2448.61 112.24
0 -2 0 2419.17 112.01
0 -2 0 2325.47 111.11
0 -2 0 2338.67 111.52
0 -2 0 2267.61 111.68
0 -2 0 2415.28 111.68
0 -2 0 2444.66 111.40
0 -2 1 8.43 1.85
0 -2 1 11.27 2.17
0 -2 1 11.45 2.27
0 2 1 12.81 2.09
0 -2 -1 12.06 2.75
0 -2 -1 9.15 1.97
0 -2 1 13.23 2.40
0 -2 1 13.46 2.00
0 -2 1 13.64 2.34
0 -2 2 3194.72 153.27
0 -2 2 3120.17 153.43
0 -2 -2 3244.14 153.68
0 2 2 3233.94 154.00
0 -2 2 3201.58 153.98
0 -2 3 920.65 48.92
0 2 3 862.67 48.42
0 -2 -3 822.51 47.08
0 -2 3 857.18 47.08
0 2 4 23.14 6.17
0 -2 4 40.27 7.89
0 -2 4 26.68 6.48
0 -2 5 91.52 13.38
0 -2 -5 118.79 14.52
0 -2 5 83.03 13.00
0 2 5 97.49 16.06
0 -2 5 75.79 14.04
0 -2 -5 97.59 16.58
0 2 -5 87.20 14.41
0 -2 -5 65.34 13.16
0 2 -6 185.32 23.60
0 2 6 211.29 26.00
0 2 6 217.78 22.82
0 -2 -6 184.34 24.30
0 -2 6 176.94 21.46
0 2 -7 50.88 12.87
0 -2 -7 45.76 12.59
0 -2 -7 19.20 9.67
0 2 7 55.50 14.34
0 2 -7 51.42 14.78
0 -2 -8 -3.27 5.72
0 -2 8 6.71 5.18
0 -2 -8 19.54 8.45
0 2 -8 5.38 6.65
0 2 -8 3.42 7.32
0 2 9 -1.36 2.91
0 2 -9 -4.15 5.44
0 -2 9 3.78 3.30
0 -2 -9 1.89 4.94
0 -2 -9 1.67 3.85
0 2 -9 -1.57 3.62
0 -3 0 0.13 0.58
0 -3 0 -0.41 0.71
0 -3 0 -0.18 0.67
0 -3 0 0.23 0.66
0 -3 0 0.99 1.25
0 -3 0 0.29 1.09
0 -3 0 -0.25 0.72
0 3 1 262.19 14.91
0 -3 -1 261.05 15.86
0 -3 1 276.32 15.07
0 -3 1 284.24 15.51
0 -3 -1 268.18 16.05
0 -3 1 278.65 15.83
0 -3 -1 273.53 16.51
0 -3 1 274.18 15.93
0 -3 1 250.17 15.51
0 -3 2 1225.05 60.47
0 3 2 1204.33 60.06
0 -3 -2 1206.66 60.36
0 -3 2 1113.02 60.14
0 -3 2 1211.35 59.97
0 -3 2 1187.58 60.04
0 -3 -2 1053.94 61.56
0 -3 3 886.79 47.34
0 -3 3 796.20 46.53
0 -3 3 834.77 46.11
0 3 3 885.37 47.32
0 -3 -3 870.82 46.61
0 -3 -4 214.07 21.94
0 3 4 247.99 20.63
0 -3 4 229.23 20.13
0 -3 4 190.69 18.47
0 -3 -5 774.33 56.74
0 -3 5 891.62 53.83
0 -3 -5 810.45 55.70
0 -3 5 787.27 52.75
0 -3 -5 882.36 53.90
0 3 5 805.62 56.15
0 3 -5 696.95 52.85
0 -3 6 7.52 6.57
0 -3 -6 2.48 4.86
0 3 6 9.66 7.96
0 -3 -6 3.06 7.56
0 -3 6 7.58 5.42
0 -3 -6 10.45 7.46
0 3 -6 2.92 5.11
0 -3 -7 158.14 24.39
0 -3 -7 160.67 23.19
0 -3 -7 163.42 20.87
0 3 -7 150.29 22.08
0 3 -7 138.17 23.52
0 3 7 173.25 23.81
0 3 -8 39.21 10.89
0 3 -8 27.08 10.00
0 -3 -8 63.54 13.58
0 -3 -8 37.85 11.20
0 -3 8 52.20 11.09
0 -3 -9 21.24 5.91
0 3 -9 10.36 4.69
0 3 9 5.35 4.40
0 3 -9 8.15 5.36
0 -4 0 3408.44 156.25
0 -4 0 3246.34 154.89
0 -4 0 3305.16 156.62
0 -4 0 3305.36 155.41
0 -4 0 3373.28 155.21
0 -4 0 3243.79 154.29
0 -4 0 3298.95 155.23
0 -4 0 3234.61 155.62
0 -4 1 698.14 34.53
0 -4 -1 718.03 35.70
0 -4 1 658.12 33.07
0 -4 1 668.83 34.34
0 -4 1 684.62 34.49
0 -4 1 681.67 34.72
0 -4 -1 644.95 34.61
0 -4 -1 608.88 34.60
0 4 1 596.85 32.81
0 4 2 458.34 28.44
0 -4 -2 503.96 31.24
0 -4 2 517.91 29.73
0 -4 2 538.02 29.29
0 -4 2 536.85 30.03
0 -4 -2 529.96 30.05
0 -4 3 2622.69 124.12
0 -4 -3 2519.95 123.77
0 -4 3 2589.96 123.91
0 4 3 2322.46 123.04
0 -4 3 2425.27 123.90
0 -4 -3 2323.57 125.98
0 -4 -4 368.47 30.94
0 -4 -4 400.01 28.43
0 -4 4 418.20 29.45
0 4 4 379.05 28.57
0 -4 4 396.78 28.13
0 -4 4 369.14 28.35
0 -4 -5 145.11 19.12
0 4 5 176.62 21.31
0 -4 -5 151.00 18.00
0 -4 -5 147.22 20.50
0 -4 5 172.71 19.07
0 4 -5 103.81 16.45
0 -4 5 144.00 17.32
0 4 -6 252.66 28.04
0 -4 -6 273.83 27.59
0 -4 -6 283.28 30.00
0 4 6 298.82 31.74
0 -4 6 284.46 27.71
0 -4 6 257.81 27.11
0 4 -7 3.92 7.67
0 -4 -7 5.39 6.66
0 -4 7 2.60 5.56
0 4 -7 3.07 6.01
0 4 7 3.45 7.40
0 -4 -7 3.27 6.38
0 -4 8 4.19 5.81
0 -4 -8 13.62 7.91
0 4 -8 23.25 9.20
0 4 -8 12.60 6.63
0 4 -9 -1.97 4.21
0 4 9 -1.30 3.21
0 -4 -9 -1.58 3.38
0 -5 0 -0.50 2.19
0 -5 0 -1.12 2.51
0 -5 0 -0.34 1.48
0 -5 0 1.09 1.13
0 -5 0 -0.39 1.59
0 -5 0 -0.43 1.58
0 -5 0 1.09 1.42
0 -5 1 2196.66 103.85
0 -5 -1 2105.12 103.92
0 -5 1 2184.69 101.36
0 -5 1 2216.99 101.44
0 -5 1 2163.16 103.71
0 -5 1 2153.87 103.79
0 -5 1 2172.02 103.46
0 -5 1 2176.00 103.37
0 5 1 1759.90 100.86
0 -5 -1 2141.47 103.73
0 -5 1 2237.74 102.11
0 -5 -1 2372.33 105.08
0 -5 2 412.90 24.18
0 -5 -2 364.08 23.59
0 -5 -2 364.00 24.79
0 -5 2 373.06 23.56
0 5 2 318.54 21.73
0 -5 2 405.06 22.85
0 -5 2 397.24 23.88
0 5 3 2.15 2.83
0 -5 3 4.69 3.25
0 -5 3 1.22 3.20
0 -5 -3 7.66 5.19
0 -5 3 4.34 3.80
0 -5 -3 4.82 3.50
0 -5 4 62.90 9.74
0 5 4 53.41 8.96
0 -5 -4 51.25 9.02
0 -5 4 59.94 10.00
0 -5 4 57.57 9.49
0 -5 -4 39.91 10.06
0 -5 4 71.35 10.33
0 5 5 596.10 47.01
0 -5 -5 610.59 44.57
0 -5 5 692.30 45.38
0 -5 5 656.78 45.68
0 -5 -5 653.93 48.49
0 -5 -5 685.02 48.23
0 -5 6 2.59 4.54
0 -5 -6 3.10 8.99
0 -5 6 5.27 4.61
0 5 6 -3.27 7.56
0 -5 -6 -2.64 6.10
0 -5 -7 243.70 26.44
0 5 -7 217.15 26.64
0 5 -7 217.35 29.57
0 -5 -7 270.00 29.49
0 5 7 270.89 30.28
0 -5 -8 -2.65 6.96
0 5 -8 -3.23 6.91
0 5 9 9.89 4.20
0 5 -9 3.72 4.61
0 -5 -9 7.49 4.36
0 -6 0 748.10 38.52
0 -6 0 715.56 38.99
0 -6 0 769.90 38.43
0 -6 0 742.31 38.75
0 -6 0 758.00 39.91
0 -6 0 785.33 40.68
0 -6 1 3201.80 154.19
0 -6 -1 3045.85 154.64
0 -6 -1 3301.52 154.40
0 -6 1 3201.38 151.81
0 -6 -1 3254.19 154.42
0 -6 1 3219.18 151.98
0 -6 1 3364.94 154.64
0 -6 -1 3066.98 154.31
0 -6 1 3225.11 154.63
0 -6 1 3110.62 153.46
0 -6 2 161.68 12.03
0 -6 -2 138.54 12.76
0 -6 2 140.35 12.61
0 -6 2 152.88 12.71
0 -6 -2 144.04 13.64
0 -6 2 166.29 13.19
0 -6 2 134.72 11.56
0 -6 3 580.69 36.64
0 -6 3 717.12 39.69
0 -6 -3 603.28 40.02
0 -6 3 605.02 38.22
0 -6 -3 596.43 38.26
0 -6 4 526.28 35.33
0 -6 -4 478.93 34.43
0 -6 4 472.55 33.52
0 -6 4 506.42 35.27
0 -6 -4 467.46 36.63
0 -6 5 31.85 8.19
0 -6 -5 31.77 8.97
0 -6 5 30.04 9.13
0 -6 -5 31.30 9.49
0 6 5 19.16 8.39
0 -6 5 24.92 8.50
0 -6 6 523.07 40.57
0 -6 6 515.14 41.17
0 -6 -6 471.55 40.20
0 6 6 417.88 40.64
0 -6 -6 564.01 44.77
0 6 7 -3.39 6.62
0 -6 -7 3.21 8.43
0 6 -7 -3.82 6.67
0 6 -8 102.43 18.38
0 -6 -8 97.66 15.60
0 -6 -9 5.58 3.66
0 6 9 5.79 3.66
0 6 -9 1.72 4.25
0 -7 0 -0.53 1.59
0 -7 0 -0.49 1.73
0 -7 0 3.29 3.13
0 -7 0 1.13 1.97
0 -7 0 0.62 2.32
0 -7 0 1.46 2.71
0 -7 1 346.74 22.42
0 -7 1 347.44 21.19
0 -7 -1 338.71 21.78
0 -7 1 351.91 21.80
0 -7 -1 348.69 22.57
0 -7 -1 333.06 22.06
0 -7 1 358.48 22.30
0 -7 -2 109.73 11.38
0 -7 2 116.50 10.39
0 -7 -2 138.68 13.18
0 -7 2 127.63 11.33
0 -7 2 113.83 11.78
0 -7 2 115.65 11.43
0 -7 2 129.08 11.85
0 -7 3 706.12 44.10
0 -7 3 744.73 43.04
0 -7 -3 705.55 44.51
0 -7 -3 753.73 46.79
0 -7 3 763.09 44.87
0 -7 4 3.26 3.77
0 -7 -4 6.61 5.45
0 -7 -4 3.73 4.31
0 -7 4 5.41 4.46
0 -7 4 3.67 3.94
0 -7 -5 205.52 21.80
0 7 5 122.96 19.75
0 -7 5 149.62 18.78
0 -7 5 178.38 20.59
0 -7 5 205.13 22.61
0 -7 -5 178.26 22.12
0 -7 -6 -6.29 6.74
0 -7 6 10.08 6.61
0 -7 6 5.30 5.18
0 -7 -6 5.56 7.29
0 7 6 19.84 10.42
0 7 -7 227.10 30.37
0 7 7 243.26 28.92
0 -7 -8 2.45 6.07
0 7 -8 2.95 5.15
0 7 9 40.28 6.95
0 -7 9 60.85 8.43
0 7 -9 36.83 7.88
0 -7 -9 49.29 7.87
0 -8 0 1395.00 70.98
0 -8 0 1373.55 69.89
0 -8 0 1374.31 71.82
0 -8 0 1362.76 69.27
0 -8 1 288.57 20.06
0 -8 -1 279.26 20.18
0 -8 -1 302.55 20.41
0 -8 1 307.05 19.25
0 -8 1 302.45 20.61
0 -8 -1 251.36 19.14
0 -8 1 298.21 19.72
0 -8 2 956.04 51.29
0 -8 -2 789.56 50.68
0 -8 2 927.38 50.96
0 -8 2 919.78 51.52
0 -8 -2 1017.62 53.87
0 -8 -3 322.22 24.87
0 -8 3 301.02 23.59
0 -8 3 281.11 23.38
0 -8 -3 314.18 25.62
0 -8 4 1164.88 69.24
0 -8 4 1237.50 69.79
0 -8 4 1228.46 68.05
0 -8 -4 1205.33 71.69
0 -8 -4 1043.54 68.16
0 -8 -5 22.12 8.64
0 -8 5 22.70 8.30
0 8 5 11.43 7.95
0 -8 -5 29.85 9.82
0 -8 5 17.72 7.04
0 -8 -6 289.70 29.15
0 -8 -6 267.54 29.92
0 -8 6 268.76 28.67
0 8 6 209.06 27.71
0 -8 6 308.38 29.02
0 -8 7 -2.48 4.84
0 -8 -7 -3.08 6.03
0 8 7 3.25 6.36
0 -8 7 5.45 5.83
0 8 -7 3.60 7.70
0 8 -8 57.73 12.93
0 -8 -8 92.60 14.84
0 -9 0 -2.24 3.24
0 -9 0 1.70 2.35
0 -9 -1 1620.62 85.15
0 -9 -1 1646.32 85.88
0 -9 1 1606.25 85.59
0 -9 1 1651.12 86.65
0 -9 -1 1708.91 86.51
0 -9 1 1718.46 85.35
0 -9 1 1686.42 84.90
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-5 -9 -1 3.12 8.19
-5 9 -2 3.34 8.26
-5 -9 -2 -2.95 6.31
-5 -9 -2 2.61 5.58
-5 9 -3 29.46 11.04
-5 -9 -3 27.24 8.25
-5 -9 -3 46.29 10.55
-5 9 -3 34.40 10.45
-5 -9 -3 37.40 9.04
-5 -9 -4 -2.02 4.32
-5 9 -4 2.29 5.31
-5 9 -4 -1.78 4.11
-5 -9 -5 66.79 9.66
-5 -9 -5 51.18 7.99
5 -10 -5 1.56 3.61
5 -10 -5 -1.47 3.41
-5 -10 5 4.74 3.65
-5 -10 5 2.92 4.24
5 -10 -4 31.91 8.37
-5 -10 4 52.00 10.17
-5 -10 4 61.37 11.14
5 -10 -3 10.69 7.77
-5 -10 3 11.58 7.03
5 -10 -2 50.84 13.15
-5 -10 2 79.51 14.05
5 -10 -1 -3.12 7.22
-5 -10 1 2.53 5.41
5 10 0 30.53 10.82
5 -10 0 74.67 15.49
-5 10 0 47.31 14.28
-5 -10 0 29.62 9.14
-5 -10 0 37.14 10.31
5 10 1 -2.86 7.50
5 -10 1 -2.97 6.88
-5 10 -1 -3.40 8.40
-5 -10 -1 3.03 5.29
-5 10 -2 154.10 24.35
-5 -10 -2 195.71 22.66
-5 10 -3 -2.77 7.67
-5 -10 -3 2.34 4.57
-5 -10 -3 -2.33 4.56
-5 10 -3 -2.71 5.80
-5 -10 -3 4.01 5.26
5 -10 4 22.51 6.03
-5 -10 -4 28.26 7.60
-5 10 -4 25.28 7.87
-5 10 -4 11.31 5.37
-5 -10 -5 9.66 4.11
5 -11 -5 18.40 5.35
-5 -11 5 21.15 5.73
-5 -11 5 23.64 6.04
5 -11 -4 18.75 6.97
-5 -11 4 7.65 4.45
-5 -11 4 9.26 5.86
5 -11 -3 228.06 24.24
5 -11 -3 213.29 22.57
-5 -11 3 206.22 22.14
5 -11 -2 70.99 14.79
-5 -11 2 86.03 14.54
-5 -11 2 99.06 15.30
5 -11 -1 135.37 19.81
-5 -11 1 136.48 18.59
5 11 0 25.96 9.59
5 -11 0 42.30 12.23
-5 11 0 36.15 12.96
-5 -11 0 60.00 12.61
-5 -11 0 34.21 9.47
5 -11 1 78.11 14.78
-5 11 -1 65.52 16.42
-5 -11 -1 43.62 11.40
-5 11 -2 12.20 8.45
-5 -11 -2 8.06 5.29
-5 -11 -2 26.95 8.59
-5 11 -3 41.21 11.10
-5 -11 -3 61.00 11.40
-5 -11 -3 63.93 11.69
-5 11 -3 52.89 11.72
-5 -11 -3 59.22 11.00
5 -11 4 4.40 4.44
-5 -11 -4 -3.46 3.70
-5 11 -4 -1.89 3.30
-5 11 -4 -2.87 3.76
-5 -12 5 -1.22 2.39
-5 -12 5 2.27 2.98
5 -12 -4 70.04 11.11
-5 -12 4 69.04 10.80
-5 -12 4 62.91 10.65
5 -12 -3 143.96 18.09
5 -12 -3 116.98 16.20
-5 -12 3 137.95 17.25
5 -12 -2 26.52 8.82
-5 -12 2 48.17 10.07
-5 -12 2 32.44 9.63
5 -12 -1 79.99 15.27
-5 -12 1 71.93 13.08
-5 -12 1 50.51 11.12
5 -12 0 193.85 23.81
-5 -12 0 158.12 20.70
-5 -12 0 149.87 18.92
-5 12 -1 -3.12 7.71
-5 -12 -1 2.76 4.83
5 -12 2 143.97 16.86
-5 -12 -2 186.69 21.36
-5 -12 -2 153.86 18.93
-5 -12 -2 147.82 17.94
-5 12 -3 4.70 6.16
5 -12 3 13.74 5.62
-5 -12 -3 11.99 6.05
-5 -12 -3 2.05 3.11
-5 12 -3 -2.30 5.31
-5 -12 -3 7.16 4.95
5 -12 4 3.92 3.63
-5 12 -4 4.91 4.54
5 -13 -4 18.29 5.89
-5 -13 4 30.35 6.84
-5 -13 4 16.34 5.74
-5 -13 4 24.33 6.59
5 -13 -3 250.72 23.33
-5 -13 3 247.86 22.96
-5 -13 3 251.33 23.42
5 -13 -2 12.14 6.72
5 -13 -2 8.04 5.29
-5 -13 2 6.25 5.17
-5 -13 2 17.48 7.41
5 -13 -1 130.67 18.69
-5 -13 1 118.95 16.49
-5 -13 1 165.19 19.42
5 -13 0 13.64 7.92
-5 13 0 5.99 9.08
-5 -13 0 9.12 5.66
-5 13 -1 46.83 12.87
-5 -13 -1 77.69 13.71
-5 -13 -1 66.22 12.16
-5 13 -2 2.63 6.09
-5 -13 -2 9.34 5.77
-5 -13 -2 2.18 4.27
-5 13 -2 2.52 4.93
-5 -13 -2 2.06 4.76
-5 13 -3 39.80 10.45
5 -13 3 55.39 9.41
-5 -13 -3 67.42 11.22
-5 13 -3 28.58 8.11
-5 -13 -3 77.33 11.01
5 -13 4 24.86 5.77
-5 -13 -4 20.23 5.75
5 -14 -4 160.00 15.36
-5 -14 4 159.32 15.39
-5 -14 4 157.57 15.32
5 -14 -3 -1.70 3.32
-5 -14 3 1.70 4.21
-5 -14 3 -1.75 4.04
5 -14 -2 12.99 6.00
5 -14 -2 18.43 6.66
-5 -14 2 1.95 4.52
-5 -14 2 14.16 7.30
5 -14 -1 -2.44 4.76
5 -14 -1 -2.11 4.12
-5 -14 1 -2.04 4.73
-5 -14 1 -2.15 4.60
-5 14 0 86.56 16.53
-5 -14 0 118.74 15.58
-5 14 -1 -2.70 6.68
-5 -14 -1 -4.16 5.14
-5 14 -2 76.07 14.02
-5 -14 -2 88.27 13.46
-5 14 -2 63.30 12.48
-5 -14 -2 116.44 14.56
5 -14 3 -1.34 3.32
-5 -14 -3 -1.67 4.13
-5 14 -3 3.50 4.05
-5 -14 -3 1.48 3.41
5 -15 -3 75.94 10.63
-5 -15 3 75.91 10.98
-5 -15 3 67.45 10.50
5 -15 -2 3.70 5.36
5 -15 -2 1.65 3.54
-5 -15 2 7.11 5.60
-5 -15 2 -1.83 4.52
5 -15 -1 180.54 18.85
-5 -15 1 147.59 17.14
-5 -15 1 136.14 17.06
5 -15 0 13.07 5.69
-5 15 0 10.22 7.76
-5 -15 0 12.84 5.35
-5 -15 0 18.71 6.97
-5 15 -1 85.43 15.17
-5 -15 -1 132.15 15.48
-5 15 -2 2.09 5.17
-5 15 -2 -1.96 3.84
-5 -15 -2 -3.35 4.39
5 -15 3 13.48 4.07
-5 -15 -3 4.33 3.81
-5 -15 -3 8.97 4.06
5 -16 -3 10.77 4.73
5 -16 -3 11.35 4.43
-5 -16 3 7.82 3.97
-5 -16 3 6.44 4.23
5 -16 -2 173.28 17.53
5 -16 -2 146.71 15.70
-5 -16 2 172.31 17.18
-5 -16 2 171.47 17.08
5 -16 -1 3.49 4.32
-5 -16 1 -1.71 3.66
5 -16 0 62.46 10.29
-5 16 0 45.69 11.11
-5 -16 0 72.95 11.15
-5 16 -1 2.15 5.94
-5 -16 -1 1.62 3.74
-5 16 -2 21.32 7.18
-5 -16 -2 20.22 6.13
5 -17 -2 12.54 4.74
-5 17 2 4.70 4.77
-5 -17 2 13.54 4.90
5 -17 -1 123.27 13.90
-5 -17 1 136.08 14.36
5 -17 0 28.09 7.12
-5 17 0 5.95 6.53
-5 17 -1 36.56 9.33
-5 -17 -1 53.79 8.65
-5 17 -1 19.68 6.63
-5 -17 -1 46.90 7.95
-5 -17 -2 -1.23 2.40
-5 -17 -2 1.19 2.74
5 -18 -1 11.42 4.60
-5 18 1 6.32 5.38
-5 -18 1 17.51 5.38
5 -18 0 30.93 6.40
-5 18 0 37.91 8.30
-5 -18 0 34.10 6.83
-5 18 -1 10.29 5.30
-5 -18 -1 4.65 3.06
6 0 -4 1.48 3.17
-6 0 4 -2.43 3.01
6 0 -4 -1.43 3.54
-6 0 3 -3.09 4.68
6 0 -3 -1.84 3.22
-6 0 2 65.61 10.87
6 0 -2 82.13 13.06
-6 0 1 11.30 6.85
-6 0 1 3.53 4.88
6 0 -1 -2.24 4.80
-6 0 0 308.51 28.08
6 0 0 269.07 25.93
6 0 0 257.62 26.38
6 0 1 2.37 5.07
6 0 2 17.25 6.84
-6 0 -3 -1.63 3.49
6 0 3 -3.51 4.06
6 -1 -4 1.51 3.23
6 1 -4 -1.43 3.30
-6 -1 4 -1.21 3.18
-6 1 4 -2.40 3.32
6 1 -4 1.42 3.04
6 -1 -4 1.42 2.48
6 -1 -3 7.49 5.24
-6 -1 3 21.80 6.43
-6 1 3 22.74 6.12
6 1 -3 14.63 5.36
6 -1 -3 23.73 6.43
-6 -1 2 -1.75 4.33
-6 1 2 -3.36 3.29
6 1 -2 4.19 4.49
6 -1 -2 -2.09 3.66
6 1 -1 98.20 15.47
-6 -1 1 111.08 15.88
-6 1 1 100.34 15.39
-6 -1 1 99.37 13.85
6 1 -1 80.34 13.49
6 -1 -1 133.75 16.63
6 1 0 -9.83 6.45
-6 -1 0 7.07 6.18
-6 1 0 -2.37 5.49
6 1 0 -4.50 5.21
6 -1 0 -2.25 4.82
-6 1 -1 18.03 7.37
6 -1 1 4.62 4.96
6 1 1 2.40 5.95
6 -1 2 2.11 4.88
6 1 2 4.34 5.36
-6 -1 -3 43.79 9.04
-6 1 -3 51.39 8.56
6 -1 3 53.68 9.73
6 1 3 52.56 9.35
6 -2 -4 -1.51 3.96
-6 -2 4 8.32 3.89
-6 2 4 1.16 2.49
6 2 -4 2.76 2.70
6 -2 -4 1.38 2.69
6 -2 -3 -3.79 4.69
-6 -2 3 1.55 4.06
-6 2 3 -1.47 3.39
6 2 -3 1.79 3.13
6 -2 -3 3.57 3.49
-6 -2 2 35.18 7.69
-6 2 2 40.47 8.03
6 2 -2 26.77 7.79
6 -2 -2 30.81 8.17
6 2 -1 38.13 10.52
-6 -2 1 38.95 9.57
-6 2 1 34.23 9.48
-6 -2 1 42.06 9.03
6 2 -1 32.95 9.13
6 -2 -1 17.53 7.57
-6 2 0 254.29 25.04
6 2 0 239.20 23.83
6 -2 0 249.89 24.12
6 2 0 188.78 22.70
-6 2 -1 4.43 5.13
6 -2 1 8.90 5.51
6 2 1 2.41 5.96
6 -2 2 42.92 9.51
6 2 2 36.64 9.28
-6 -2 -3 4.79 3.97
-6 2 -3 15.38 5.20
6 -2 3 18.44 5.69
6 2 3 5.17 5.01
6 -3 -4 8.94 4.52
-6 -3 4 13.73 4.36
-6 3 4 1.11 2.91
6 3 -4 9.21 3.99
6 -3 -4 11.77 4.28
6 -3 -3 5.69 5.25
-6 -3 3 6.09 4.43
-6 3 3 15.38 5.06
6 3 -3 8.65 4.80
6 -3 -3 8.60 4.77
6 3 -2 10.71 7.01
6 -3 -2 10.49 6.36
-6 -3 2 5.24 4.33
-6 3 2 3.97 5.21
6 3 -2 4.00 3.91
6 -3 -2 1.99 4.27
6 3 -1 62.36 12.33
-6 3 1 65.65 12.66
6 3 -1 79.07 12.84
6 -3 -1 87.34 13.34
6 3 0 2.48 6.14
-6 3 0 9.27 6.72
-6 3 -1 56.22 11.55
-6 -3 -1 60.66 12.13
6 3 1 71.58 13.01
-6 -3 -2 10.19 5.93
6 -3 2 7.79 5.67
6 3 2 19.09 7.20
-6 -3 -3 18.67 5.78
-6 3 -3 5.54 3.86
6 -3 3 7.98 4.44
6 3 3 11.67 5.27
6 -4 -4 75.07 10.58
-6 -4 4 66.81 8.41
-6 4 4 50.54 7.40
6 4 -4 48.72 7.97
6 -4 -4 50.77 8.12
6 -4 -3 3.74 5.17
-6 -4 3 2.95 3.42
6 4 -3 9.83 4.53
6 -4 -3 3.25 3.49
6 4 -2 2.15 4.60
6 -4 -2 10.47 6.60
-6 -4 2 8.58 4.98
-6 4 2 7.87 5.16
6 4 -2 1.91 3.35
6 -4 -2 1.90 3.33
6 4 -1 23.86 8.17
-6 4 1 26.72 8.11
6 4 -1 18.46 6.33
6 -4 -1 46.97 9.85
-6 4 0 192.45 21.69
6 4 0 181.32 21.56
6 4 1 4.68 6.46
-6 4 -1 -2.09 5.48
-6 -4 -1 6.59 5.08
-6 -4 -2 7.93 5.22
-6 4 -2 11.37 5.33
6 4 2 12.33 6.24
-6 -4 -3 20.97 5.43
-6 4 -3 12.20 4.62
6 -4 3 10.39 4.53
6 4 3 7.92 4.63
6 -5 -4 12.35 4.52
-6 -5 4 10.86 3.70
6 5 -3 77.24 11.43
6 -5 -3 80.03 12.05
-6 -5 3 78.78 10.47
6 -5 -3 58.68 9.80
6 5 -2 6.38 5.88
6 -5 -2 8.26 6.26
-6 5 2 5.79 6.09
6 5 -2 5.38 3.85
6 -5 -2 5.35 4.41
6 5 -1 28.16 8.71
6 -5 -1 40.32 9.86
-6 5 1 62.95 11.73
6 5 -1 52.30 9.95
6 -5 -1 52.03 9.90
6 5 0 -2.39 5.92
-6 5 0 -2.19 5.42
6 5 1 34.04 9.44
-6 5 -1 40.00 9.70
-6 -5 -1 29.81 8.47
-6 -5 -2 21.03 6.97
-6 5 -2 25.46 6.75
6 5 2 21.60 7.36
-6 -5 -3 18.50 5.47
-6 5 -3 13.72 5.21
-6 5 -3 11.76 4.77
6 5 3 23.57 6.09
6 -6 -4 66.27 9.16
6 6 -3 58.90 10.19
6 -6 -3 68.01 10.96
6 6 -2 49.79 10.61
6 -6 -2 80.49 12.73
-6 6 2 52.40 10.44
6 6 -1 4.56 5.28
6 -6 -1 6.27 4.84
-6 6 1 10.47 6.86
6 6 0 43.91 10.38
-6 6 0 20.99 7.23
6 6 1 4.34 5.69
-6 6 -1 -1.89 4.67
-6 -6 -1 -2.05 3.58
-6 6 -2 1.86 3.99
-6 6 -2 4.62 4.26
6 6 2 7.38 5.59
-6 -6 -3 -1.33 2.33
-6 6 -3 -1.47 3.64
-6 6 -3 -1.24 3.06
6 6 3 2.66 3.08
6 7 -3 27.52 7.59
6 -7 -3 67.39 10.34
6 7 -2 9.98 6.30
6 -7 -2 13.53 6.33
-6 7 2 5.38 4.45
6 7 -1 52.48 11.22
6 -7 -1 69.12 11.75
-6 7 1 37.99 9.21
6 7 0 11.01 6.09
6 -7 0 3.90 4.52
-6 7 0 3.98 5.22
6 7 1 24.49 8.17
-6 7 -1 40.51 9.01
-6 -7 -1 50.58 10.07
-6 7 -1 42.11 10.07
-6 -7 -2 6.88 4.26
-6 7 -2 3.59 4.72
6 7 2 10.16 5.34
-6 -7 -3 25.65 5.60
-6 7 -3 12.55 4.62
-6 7 -3 13.81 4.45
6 8 -3 -1.52 3.53
6 -8 -3 -3.03 3.98
6 -8 -2 170.07 17.83
-6 8 2 137.13 15.89
6 8 -2 130.27 16.28
6 8 -1 -4.13 5.42
6 -8 -1 -5.85 4.82
-6 8 1 -1.88 4.66
6 8 0 2.06 5.41
6 -8 0 -3.77 4.95
-6 8 0 -5.57 4.30
6 8 1 7.52 5.46
-6 8 -1 4.83 4.23
-6 -8 -1 7.31 4.53
-6 8 -1 5.79 4.48
-6 -8 -2 35.18 7.34
-6 8 -2 20.46 6.59
-6 -8 -2 27.33 6.22
6 8 2 16.67 5.41
6 9 -3 16.81 5.41
6 -9 -3 23.17 6.26
6 9 -2 3.50 3.43
6 -9 -2 1.70 3.64
-6 9 2 1.57 3.89
6 9 -1 68.93 11.79
6 -9 -1 102.98 13.73
-6 9 1 68.24 11.39
6 9 0 -1.90 4.06
-6 9 0 -1.71 3.65
-6 -9 -1 69.45 10.84
-6 9 -1 51.19 9.75
6 9 1 40.69 8.59
-6 -9 -2 1.46 2.86
-6 9 -2 1.58 3.66
-6 -9 -2 1.21 2.80
6 10 -2 61.89 10.14
-6 10 2 61.63 10.02
6 10 -1 1.74 3.39
6 -10 -1 1.70 4.46
-6 10 1 1.59 3.94
6 10 0 -1.70 3.32
-6 10 0 6.14 5.36
-6 -10 -1 16.96 5.10
-6 10 -1 15.26 5.97
-6 10 -2 28.69 6.45
-6 -10 -2 36.10 6.45
6 11 -2 4.17 3.23
6 -11 -2 16.24 5.17
-6 11 2 8.90 4.02
6 11 -1 35.05 7.60
-6 11 1 36.89 7.52
6 11 0 10.27 4.45
-6 11 0 9.38 4.98
-6 11 0 3.24 3.48
-6 11 -1 30.65 7.19
-6 -11 -1 48.45 7.81
-6 12 1 -1.22 3.37
-6 12 0 10.10 4.78
-6 -12 0 27.02 5.87
0 0 0 0.00 0.00
TITL exp_257-pnitroanilin+ccu+22 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 5.474133 22.567859 7.647796 90.0000 92.2858 90.0000
ZERR 4.00 0.000161 0.000552 0.000233 0.0000 0.0028 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 44.00 40.00 4.00 4.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 5687
_shelx_res_file
;
TITL exp_257-pnitroanilin+ccu+22.09_a.res in P2(1)/c
exp_257-pnitroanilin+ccu+22.09.res
created by SHELXL-2019/2 at 09:26:36 on 01-Jul-2022
REM Old TITL exp_257-pnitroanilin+ccu+22.09_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.143, Rweak 0.005, Alpha 0.040
REM 0.286 for 63 systematic absences, Orientation as input
REM Formula found by SHELXT: C16 Cu N2 O12
CELL 1.54184 5.4741 22.5679 7.6478 90 92.286 90
ZERR 4 0.0002 0.0006 0.0002 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cu N O
UNIT 24 32 2 12 24
L.S. 4 0 0
PLAN 5
SIZE 0.18 0.15 0.14
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.057300 0.713100
EXTI 0.003324
FVAR 0.74288
CU01 3 0.500000 0.500000 0.500000 10.50000 0.03078 0.01542 =
0.03236 -0.00050 0.00460 -0.00180
O1W 5 0.691193 0.570833 0.429966 11.00000 0.04461 0.02038 =
0.04986 0.00127 0.01688 -0.00210
N1 4 0.666924 0.453930 0.306058 11.00000 0.03773 0.02176 =
0.02868 -0.00013 0.00081 -0.00192
O3 5 0.147872 0.526753 0.328317 11.00000 0.03773 0.07967 =
0.03134 0.01107 0.00265 -0.00086
O4 5 0.345787 0.538190 0.093230 11.00000 0.05812 0.06958 =
0.03973 0.01315 0.01675 0.01472
N3 4 0.159588 0.545970 0.172500 11.00000 0.03562 0.03969 =
0.03524 0.00061 -0.00336 0.00285
C1 1 0.611867 0.392647 0.277122 11.00000 0.03400 0.02147 =
0.02942 -0.00355 0.00600 -0.00183
O2 5 0.558141 0.176311 0.242683 11.00000 0.17570 0.02856 =
0.08827 -0.00195 0.03442 0.00146
O5 5 -0.018735 0.571338 0.108582 11.00000 0.05428 0.12443 =
0.07922 0.02002 -0.01559 0.03891
C6 1 0.400471 0.378301 0.179711 11.00000 0.04393 0.03087 =
0.03889 -0.00432 0.00050 -0.00313
AFIX 43
H6 2 0.300983 0.408167 0.132632 11.00000 -1.20000
AFIX 0
N2 4 0.415561 0.214260 0.193398 11.00000 0.12119 0.03826 =
0.06119 -0.01147 0.03558 -0.01666
C2 1 0.761408 0.349178 0.347358 11.00000 0.04341 0.03080 =
0.04579 -0.00305 0.00217 0.00569
AFIX 43
H2 2 0.901766 0.358992 0.413589 11.00000 -1.20000
AFIX 0
C4 1 0.487588 0.277032 0.222856 11.00000 0.07434 0.02741 =
0.04673 -0.01097 0.01930 -0.01502
C5 1 0.338998 0.320167 0.153203 11.00000 0.05618 0.04113 =
0.04913 -0.01332 0.00415 -0.01844
AFIX 43
H5 2 0.197557 0.310181 0.088452 11.00000 -1.20000
AFIX 0
C3 1 0.698409 0.289690 0.317295 11.00000 0.07798 0.02782 =
0.05500 0.00677 0.01812 0.01835
AFIX 43
H3 2 0.798430 0.259361 0.360899 11.00000 -1.20000
AFIX 0
O1 5 0.216734 0.204594 0.118579 11.00000 0.13811 0.05904 =
0.14631 -0.03625 -0.00170 -0.04488
H1A 2 0.627679 0.473993 0.219665 11.00000 0.03203
H1B 2 0.818149 0.460920 0.334323 11.00000 0.05314
H1WA 2 0.812690 0.564883 0.376140 11.00000 0.07492
H1WB 2 0.620867 0.594537 0.378543 11.00000 0.07116
HKLF 4
REM exp_257-pnitroanilin+ccu+22.09_a.res in P2(1)/c
REM wR2 = 0.1232, GooF = S = 1.042, Restrained GooF = 1.042 for all data
REM R1 = 0.0449 for 1457 Fo > 4sig(Fo) and 0.0579 for all 1832 data
REM 159 parameters refined using 0 restraints
END
WGHT 0.0573 0.7145
REM Highest difference peak 0.523, deepest hole -0.872, 1-sigma level 0.075
Q1 1 0.7281 0.1790 0.3192 11.00000 0.05 0.52
Q2 1 0.5659 0.1968 0.2225 11.00000 0.05 0.33
Q3 1 0.5939 0.2143 0.2418 11.00000 0.05 0.33
Q4 1 0.6444 0.5556 0.2992 11.00000 0.05 0.26
Q5 1 0.3516 0.5398 0.4332 11.00000 0.05 0.26
;
_shelx_res_checksum 45136
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.500000 0.500000 0.500000 0.0261(2) Uani d 1 . .
O O1W 0.6912(5) 0.57083(11) 0.4300(4) 0.0379(6) Uani d 1 . .
N N1 0.6669(6) 0.45393(11) 0.3061(4) 0.0294(6) Uani d 1 . .
O O3 0.1479(4) 0.52675(14) 0.3283(3) 0.0495(7) Uani d 1 . .
O O4 0.3458(5) 0.53819(13) 0.0932(4) 0.0554(7) Uani d 1 . .
N N3 0.1596(5) 0.54597(13) 0.1725(4) 0.0370(6) Uani d 1 . .
C C1 0.6119(6) 0.39265(13) 0.2771(4) 0.0282(6) Uani d 1 . .
O O2 0.5581(9) 0.17631(14) 0.2427(5) 0.0967(14) Uani d 1 . .
O O5 -0.0187(6) 0.57134(19) 0.1086(5) 0.0865(12) Uani d 1 . .
C C6 0.4005(6) 0.37830(15) 0.1797(5) 0.0379(8) Uani d 1 . .
H H6 0.300983 0.408167 0.132632 0.046 Uiso calc 1 . .
N N2 0.4156(10) 0.21426(17) 0.1934(6) 0.0727(13) Uani d 1 . .
C C2 0.7614(7) 0.34918(15) 0.3474(5) 0.0400(8) Uani d 1 . .
H H2 0.901766 0.358992 0.413589 0.048 Uiso calc 1 . .
C C4 0.4876(8) 0.27703(16) 0.2229(5) 0.0490(10) Uani d 1 . .
C C5 0.3390(8) 0.32017(17) 0.1532(5) 0.0488(9) Uani d 1 . .
H H5 0.197557 0.310181 0.088452 0.059 Uiso calc 1 . .
C C3 0.6984(9) 0.28969(16) 0.3173(6) 0.0532(11) Uani d 1 . .
H H3 0.798430 0.259361 0.360899 0.064 Uiso calc 1 . .
O O1 0.2167(10) 0.20459(17) 0.1186(7) 0.1147(17) Uani d 1 . .
H H1A 0.628(7) 0.4740(17) 0.220(5) 0.032(9) Uiso d 1 . .
H H1B 0.818(8) 0.4609(19) 0.334(6) 0.053(13) Uiso d 1 . .
H H1WA 0.813(10) 0.565(2) 0.376(7) 0.075(17) Uiso d 1 . .
H H1WB 0.621(10) 0.595(3) 0.379(7) 0.071(18) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0308(4) 0.0154(3) 0.0324(4) -0.0018(2) 0.0046(2) -0.0005(2)
O1W 0.0446(15) 0.0204(11) 0.0499(15) -0.0021(10) 0.0169(12) 0.0013(10)
N1 0.0377(15) 0.0218(12) 0.0287(14) -0.0019(11) 0.0008(12) -0.0001(11)
O3 0.0377(13) 0.0797(19) 0.0313(13) -0.0009(13) 0.0027(10) 0.0111(12)
O4 0.0581(16) 0.0696(19) 0.0397(15) 0.0147(14) 0.0168(12) 0.0132(13)
N3 0.0356(15) 0.0397(15) 0.0352(15) 0.0028(12) -0.0034(12) 0.0006(12)
C1 0.0340(16) 0.0215(14) 0.0294(15) -0.0018(12) 0.0060(12) -0.0035(12)
O2 0.176(4) 0.0286(16) 0.088(3) 0.001(2) 0.034(3) -0.0019(17)
O5 0.0543(19) 0.124(3) 0.079(2) 0.039(2) -0.0156(17) 0.020(2)
C6 0.0439(19) 0.0309(17) 0.0389(18) -0.0031(15) 0.0005(15) -0.0043(14)
N2 0.121(4) 0.038(2) 0.061(3) -0.017(2) 0.036(3) -0.0115(18)
C2 0.0434(19) 0.0308(17) 0.046(2) 0.0057(15) 0.0022(16) -0.0030(15)
C4 0.074(3) 0.0274(18) 0.047(2) -0.0150(18) 0.019(2) -0.0110(15)
C5 0.056(2) 0.041(2) 0.049(2) -0.0184(18) 0.0041(18) -0.0133(17)
C3 0.078(3) 0.0278(18) 0.055(2) 0.0184(18) 0.018(2) 0.0068(16)
O1 0.138(4) 0.059(2) 0.146(4) -0.045(3) -0.002(4) -0.036(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1W Cu1 O1W . 3_666 180.0 ?
O1W Cu1 N1 3_666 3_666 87.62(11) ?
O1W Cu1 N1 3_666 . 92.38(11) ?
O1W Cu1 N1 . 3_666 92.38(11) ?
O1W Cu1 N1 . . 87.62(11) ?
O1W Cu1 O3 . 3_666 85.93(12) ?
O1W Cu1 O3 . . 94.07(12) ?
O1W Cu1 O3 3_666 3_666 94.07(12) ?
O1W Cu1 O3 3_666 . 85.93(12) ?
N1 Cu1 N1 3_666 . 180.0 ?
N1 Cu1 O3 3_666 3_666 95.99(11) ?
N1 Cu1 O3 . 3_666 84.01(11) ?
N1 Cu1 O3 3_666 . 84.01(11) ?
N1 Cu1 O3 . . 95.99(11) ?
O3 Cu1 O3 3_666 . 180.0 ?
Cu1 O1W H1WA . . 117(4) ?
Cu1 O1W H1WB . . 116(4) ?
H1WA O1W H1WB . . 105(5) ?
Cu1 N1 H1A . . 101(3) ?
Cu1 N1 H1B . . 100(3) ?
C1 N1 Cu1 . . 120.2(2) ?
C1 N1 H1A . . 111(3) ?
C1 N1 H1B . . 114(3) ?
H1A N1 H1B . . 109(4) ?
N3 O3 Cu1 . . 122.4(2) ?
O4 N3 O3 . . 119.4(3) ?
O5 N3 O3 . . 117.8(3) ?
O5 N3 O4 . . 122.8(3) ?
C6 C1 N1 . . 118.3(3) ?
C2 C1 N1 . . 120.8(3) ?
C2 C1 C6 . . 120.9(3) ?
C1 C6 H6 . . 120.1 ?
C5 C6 C1 . . 119.9(3) ?
C5 C6 H6 . . 120.1 ?
O2 N2 C4 . . 117.7(5) ?
O2 N2 O1 . . 124.6(4) ?
O1 N2 C4 . . 117.7(5) ?
C1 C2 H2 . . 120.6 ?
C1 C2 C3 . . 118.7(4) ?
C3 C2 H2 . . 120.6 ?
C5 C4 N2 . . 118.1(4) ?
C5 C4 C3 . . 122.4(3) ?
C3 C4 N2 . . 119.5(4) ?
C6 C5 H5 . . 120.4 ?
C4 C5 C6 . . 119.2(4) ?
C4 C5 H5 . . 120.4 ?
C2 C3 H3 . . 120.5 ?
C4 C3 C2 . . 118.9(4) ?
C4 C3 H3 . . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1W . 1.996(2) ?
Cu1 O1W 3_666 1.996(2) ?
Cu1 N1 . 2.055(3) ?
Cu1 N1 3_666 2.055(3) ?
Cu1 O3 3_666 2.367(2) ?
Cu1 O3 . 2.367(2) ?
O1W H1WA . 0.81(6) ?
O1W H1WB . 0.76(6) ?
N1 C1 . 1.431(4) ?
N1 H1A . 0.82(4) ?
N1 H1B . 0.86(4) ?
O3 N3 . 1.272(4) ?
O4 N3 . 1.219(4) ?
N3 O5 . 1.217(4) ?
C1 C6 . 1.389(5) ?
C1 C2 . 1.373(5) ?
O2 N2 . 1.209(6) ?
C6 H6 . 0.9300 ?
C6 C5 . 1.368(5) ?
N2 C4 . 1.485(5) ?
N2 O1 . 1.229(6) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.403(5) ?
C4 C5 . 1.363(6) ?
C4 C3 . 1.367(6) ?
C5 H5 . 0.9300 ?
C3 H3 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O4 ? ? . 0.82(4) 2.30(4) 3.021(4) 147(4) yes
O1W H1WA O3 . . 1_655 0.81(5) 2.07(5) 2.828(4) 156(5) yes
O1W H1WA O5 . . 1_655 0.81(5) 2.28(5) 2.979(5) 145(5) yes
N1 H1A O4 . . 3_665 0.82(4) 2.42(4) 3.057(4) 135(3) yes
N1 H1B O3 . . 1_655 0.86(4) 2.34(4) 3.103(4) 148(4) yes
N1 H1B O3 . . 3_666 0.86(4) 2.60(5) 2.968(4) 107(3) yes
O1W H1WB O1 . . 2_655 0.76(6) 2.64(5) 3.085(5) 120(5) yes
O1W H1WB O2 . . 2_655 0.77(6) 2.26(6) 3.022(5) 171(5) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 N1 C1 C6 . . . . 81.0(3) ?
Cu1 N1 C1 C2 . . . . -97.5(3) ?
Cu1 O3 N3 O4 . . . . 17.1(4) ?
Cu1 O3 N3 O5 . . . . -163.2(3) ?
N1 C1 C6 C5 . . . . -178.4(3) ?
N1 C1 C2 C3 . . . . 179.2(3) ?
C1 C6 C5 C4 . . . . -0.2(6) ?
C1 C2 C3 C4 . . . . -1.6(6) ?
O2 N2 C4 C5 . . . . 173.9(4) ?
O2 N2 C4 C3 . . . . -5.9(6) ?
C6 C1 C2 C3 . . . . 0.7(5) ?
N2 C4 C5 C6 . . . . 179.5(4) ?
N2 C4 C3 C2 . . . . -178.6(4) ?
C2 C1 C6 C5 . . . . 0.2(5) ?
C5 C4 C3 C2 . . . . 1.6(6) ?
C3 C4 C5 C6 . . . . -0.7(6) ?
O1 N2 C4 C5 . . . . -5.2(6) ?
O1 N2 C4 C3 . . . . 175.0(4) ?
_cod_database_fobs_code 2244202