#------------------------------------------------------------------------------
#$Date: 2023-05-06 11:43:59 +0100 (Sat, 06 May 2023) $
#$Revision: 283575 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/42/2244219.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_2244219
loop_
_publ_author_name
'Clulow, Rebecca'
'Lightfoot, Philip'
_publ_section_title
;
Syntheses and crystal structures of three novel oxalate coordination
compounds:
Rb2Co(C2O4)2·4H2O,
Rb2CoCl2(C2O4) and
K2Li2Cu(C2O4)3·2H2O.
;
_journal_coeditor_code WM5668
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 267
_journal_page_last 271
_journal_paper_doi 10.1107/S2056989023001822
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'Rb2 [Co (C2 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety 'Rb2 Co1 C4 O12 H8'
_chemical_formula_sum 'C4 H8 Co O12 Rb2'
_chemical_formula_weight 477.97
_chemical_name_common
;
Dirubidium cobalt(II) bis(oxalate) tetrahydrate
;
_chemical_name_systematic
;
Dirubidium diaquadioxalatocobalt(II) dihydrate
;
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 102.836(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.8434(5)
_cell_length_b 7.0795(4)
_cell_length_c 10.9133(7)
_cell_measurement_reflns_used 935
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 27.5
_cell_measurement_theta_min 1.9
_cell_volume 590.84(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2015)
;
_computing_molecular_graphics
;
Ortep for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method 'profile data from \w-scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71075
_diffrn_reflns_av_R_equivalents 0.0387
_diffrn_reflns_av_unetI/netI 0.0282
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 5799
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.531
_diffrn_reflns_theta_min 2.915
_diffrn_source 'Sealed Tube'
_exptl_absorpt_coefficient_mu 9.698
_exptl_absorpt_correction_T_max 1.00
_exptl_absorpt_correction_T_min 0.681
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 2.687
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 458
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.647
_refine_diff_density_min -0.642
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.974
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 104
_refine_ls_number_reflns 1343
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.974
_refine_ls_R_factor_all 0.0254
_refine_ls_R_factor_gt 0.0206
_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^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0484
_refine_ls_wR_factor_ref 0.0496
_reflns_number_gt 1169
_reflns_number_total 1343
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5668sup1.cif
_cod_data_source_block I
_cod_depositor_comments
'Adding full bibliography for 2244219--2244221.cif.'
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2244219
_cod_database_fobs_code 2244219
_shelx_hkl_file
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-7 -5 -4 230.67 23.49
7 -5 4 235.16 19.08
7 5 4 213.27 20.12
-7 5 -4 236.51 31.53
-7 -6 6 25.99 17.55
-7 6 6 31.37 20.76
7 6 -6 1.48 15.21
7 -6 -6 -1.33 18.96
-7 -6 5 352.61 28.29
-7 6 5 335.59 22.71
7 6 -5 299.68 24.92
7 -6 -5 298.02 23.05
-7 -6 4 109.28 20.16
-7 6 4 119.43 18.16
7 6 -4 124.29 23.27
7 -6 -4 132.01 15.66
-7 -6 3 417.96 26.86
-7 6 3 346.07 26.52
7 6 -3 521.33 30.41
7 -6 -3 474.92 29.98
-7 -6 2 86.19 18.37
7 6 -2 93.10 19.46
7 -6 -2 74.06 15.53
-7 -6 1 82.92 18.12
7 6 -1 88.05 22.40
-7 6 1 78.34 22.44
-7 -6 0 21.18 19.10
7 6 0 26.10 15.67
-7 6 0 7.87 21.96
-7 -6 -1 945.49 37.07
7 6 1 839.89 35.64
-7 6 -1 890.95 32.99
-7 -6 -2 13.33 18.21
7 6 2 7.98 17.56
-7 6 -2 3.73 26.86
-8 0 11 -3.22 23.52
-8 0 10 53.58 20.81
-8 0 9 0.02 15.13
8 0 -9 -7.83 16.76
-8 0 8 671.46 25.65
8 0 -8 615.39 22.77
-8 0 7 -6.52 15.86
8 0 -7 -12.15 14.55
-8 0 6 135.55 15.86
-8 0 6 178.78 22.73
8 0 -6 153.61 15.01
-8 0 5 -0.81 12.21
-8 0 5 -23.37 16.76
8 0 -5 -7.47 10.10
-8 0 4 2612.82 93.42
-8 0 4 2681.96 103.20
8 0 -4 2676.85 97.22
-8 0 3 -0.82 10.53
8 0 -3 -9.72 15.39
8 0 -3 1.23 8.87
-8 0 2 785.56 31.68
8 0 -2 895.93 39.00
8 0 -2 835.32 33.33
-8 0 1 6.43 15.13
8 0 -1 -4.51 17.38
-8 0 1 7.91 13.43
-8 0 0 252.58 18.76
8 0 0 254.28 17.51
-8 0 0 273.11 21.33
-8 0 -1 -7.35 10.50
8 0 1 2.85 11.07
-8 0 -1 -7.10 15.30
-8 0 -2 65.94 11.60
8 0 2 50.54 13.31
-8 0 -2 53.44 18.30
-8 0 -3 -0.68 17.80
-8 0 -3 -8.32 17.17
8 0 4 1241.87 65.90
8 0 5 -0.28 9.92
8 0 6 311.90 15.88
-8 -1 10 701.39 30.65
-8 1 10 753.24 30.99
8 -1 -10 573.49 28.25
-8 -1 9 403.26 30.96
-8 1 9 391.52 27.29
8 -1 -9 344.88 26.20
-8 -1 8 7.24 15.97
-8 1 8 29.23 18.67
8 -1 -8 1.40 16.42
-8 -1 7 565.13 25.15
-8 -1 7 611.37 27.69
-8 1 7 707.16 27.75
8 -1 -7 625.50 22.16
-8 -1 6 666.45 28.19
-8 1 6 763.32 29.81
8 1 -6 815.84 31.42
8 -1 -6 749.62 28.65
-8 1 5 -5.15 11.88
-8 -1 5 4.00 16.52
-8 1 5 3.43 14.38
8 1 -5 2.63 21.63
8 -1 -5 7.57 10.58
-8 1 4 12.12 12.56
-8 -1 4 17.97 13.39
-8 1 4 32.40 18.77
8 1 -4 29.61 12.07
8 -1 -4 14.10 11.12
-8 1 3 8.41 10.96
-8 -1 3 5.72 13.73
-8 1 3 4.78 15.47
8 1 -3 -27.45 15.91
8 -1 -3 0.66 10.51
-8 1 2 1356.33 50.78
-8 -1 2 1368.57 52.31
-8 1 2 1359.70 59.73
8 1 -2 1491.23 55.76
8 -1 -2 1575.15 58.86
-8 1 1 909.97 37.47
-8 -1 1 950.54 38.40
8 1 -1 1065.65 44.18
8 -1 -1 1016.37 41.68
-8 1 1 1150.69 49.78
-8 1 0 29.37 16.40
-8 -1 0 37.23 12.95
8 1 0 18.06 15.62
8 -1 0 22.37 14.42
-8 1 0 22.01 12.76
-8 1 -1 886.36 32.28
-8 -1 -1 836.38 31.77
8 1 1 844.39 30.18
8 -1 1 776.03 30.20
-8 1 -1 912.13 36.84
-8 -1 -2 636.26 28.40
8 -1 2 671.12 27.33
8 1 2 642.74 29.18
-8 1 -2 713.81 33.04
-8 -1 -3 7.03 15.02
8 -1 3 3.32 9.66
8 1 3 14.98 13.04
-8 1 -3 15.34 16.88
-8 -1 -4 36.87 13.71
8 -1 4 41.90 10.28
-8 1 -4 60.31 18.29
-8 -1 -5 14.48 17.54
8 -1 5 35.62 12.93
-8 1 -5 44.86 21.77
-8 2 10 15.07 21.76
8 2 -10 55.34 20.96
8 -2 -10 18.55 17.72
-8 2 9 296.59 24.21
8 2 -9 319.28 25.13
8 -2 -9 202.46 18.01
-8 -2 8 222.83 20.82
-8 2 8 226.06 19.07
8 2 -8 234.85 21.54
8 -2 -8 207.86 21.67
-8 -2 7 376.43 23.18
-8 2 7 407.56 20.31
8 2 -7 437.57 24.27
8 -2 -7 363.19 17.60
-8 -2 6 228.29 18.44
-8 2 6 260.52 21.28
8 2 -6 249.96 18.24
8 -2 -6 202.87 17.14
-8 -2 5 522.88 31.13
-8 2 5 539.75 26.79
8 2 -5 538.87 27.54
8 -2 -5 554.87 25.80
-8 -2 4 22.35 13.12
-8 2 4 21.64 18.05
8 2 -4 28.78 17.05
8 -2 -4 35.29 12.04
-8 2 3 448.09 22.14
-8 -2 3 502.36 23.92
-8 2 3 550.45 26.61
8 2 -3 559.82 24.06
8 -2 -3 551.57 22.36
-8 -2 2 201.05 15.70
8 -2 -2 193.93 13.06
-8 2 2 209.39 18.52
8 2 -2 193.61 18.95
8 -2 -2 230.14 14.88
-8 -2 1 673.70 29.95
8 -2 -1 656.36 24.15
8 2 -1 687.21 29.27
-8 -2 0 365.99 20.25
8 -2 0 331.35 17.71
8 2 0 356.18 21.00
8 -2 0 328.03 19.89
-8 2 0 348.71 23.57
-8 -2 -1 214.59 17.00
8 -2 1 188.55 13.66
8 2 1 215.43 20.35
-8 2 -1 239.71 19.17
-8 -2 -2 98.59 13.25
8 -2 2 96.37 10.48
8 2 2 105.80 13.79
-8 2 -2 110.13 17.13
-8 -2 -3 371.26 24.89
8 -2 3 396.81 22.80
8 2 3 347.58 22.81
-8 2 -3 429.64 32.66
-8 -2 -4 -1.42 18.21
8 -2 4 -7.16 13.60
-8 2 -4 5.15 13.46
-8 -2 -5 132.68 14.45
8 -2 5 159.70 14.68
-8 2 -5 147.53 20.97
-8 -3 9 155.25 21.70
-8 3 9 160.51 19.76
8 3 -9 159.99 23.73
8 -3 -9 172.09 19.93
-8 -3 8 -1.32 17.13
-8 3 8 -7.52 21.76
8 3 -8 1.13 15.35
8 -3 -8 -4.84 18.68
-8 -3 7 40.30 20.93
-8 3 7 42.59 13.63
8 3 -7 28.90 14.76
8 -3 -7 44.47 15.53
-8 -3 6 3.21 15.36
-8 3 6 -2.16 13.93
8 3 -6 13.27 16.09
8 -3 -6 1.59 11.39
-8 -3 5 1316.91 61.84
-8 3 5 1275.54 33.26
8 3 -5 1323.12 61.04
8 -3 -5 1226.43 29.29
-8 -3 4 29.93 19.85
-8 3 4 17.00 18.00
8 3 -4 24.86 16.08
8 -3 -4 21.92 13.54
-8 -3 3 1372.19 53.56
-8 3 3 1408.74 54.69
8 3 -3 1518.93 57.74
8 -3 -3 1487.79 54.52
-8 -3 2 -10.60 16.03
8 -3 -2 8.47 10.06
-8 3 2 -0.22 11.64
8 3 -2 -0.87 14.31
-8 -3 1 11.14 15.53
8 -3 -1 7.92 9.12
-8 3 1 18.46 18.02
8 3 -1 23.49 12.68
-8 3 1 -3.69 16.33
-8 -3 0 11.70 12.92
8 -3 0 16.97 10.18
8 3 0 26.01 13.18
-8 3 0 4.39 15.41
-8 -3 -1 79.80 18.11
8 -3 1 71.61 14.93
8 3 1 73.57 17.85
-8 3 -1 82.83 17.59
-8 -3 -2 -7.33 17.72
8 -3 2 8.08 10.00
8 3 2 8.56 20.06
-8 3 -2 16.63 19.18
-8 -3 -3 532.05 31.68
8 -3 3 471.08 25.42
8 3 3 448.53 26.67
-8 3 -3 538.97 31.99
-8 -3 -4 3.28 18.22
8 -3 4 13.90 13.33
-8 3 -4 38.85 20.81
-8 -4 8 581.77 28.70
-8 4 8 534.55 27.82
8 4 -8 574.14 29.36
8 -4 -8 564.90 28.38
-8 -4 7 141.45 17.89
-8 4 7 138.33 16.72
8 4 -7 172.19 18.78
8 -4 -7 132.18 16.88
-8 -4 6 36.87 24.94
-8 4 6 48.32 20.08
8 4 -6 32.69 14.28
8 -4 -6 41.84 15.25
-8 -4 5 69.71 20.99
-8 4 5 59.74 16.01
8 4 -5 67.31 16.15
8 -4 -5 83.13 15.98
-8 -4 4 29.20 17.73
-8 4 4 26.85 13.48
8 4 -4 27.74 17.09
8 -4 -4 24.23 14.20
-8 -4 3 215.88 26.24
-8 4 3 219.89 21.56
8 4 -3 225.72 17.57
8 -4 -3 230.94 20.02
-8 -4 2 349.70 23.72
-8 4 2 311.26 24.03
8 4 -2 391.44 27.90
8 -4 -2 409.03 25.41
-8 -4 1 270.90 21.12
8 4 -1 285.93 24.11
-8 4 1 281.90 27.10
-8 -4 0 976.43 52.87
8 -4 0 878.79 46.67
8 4 0 1031.97 55.92
-8 4 0 975.39 52.22
-8 -4 -1 52.36 17.62
8 -4 1 56.08 10.87
8 4 1 64.88 21.60
-8 4 -1 73.13 19.85
-8 -4 -2 147.76 16.54
8 -4 2 156.80 15.49
8 4 2 171.86 15.99
-8 4 -2 138.80 19.99
-8 -4 -3 178.46 18.29
8 -4 3 190.21 17.89
8 4 3 175.97 20.65
-8 4 -3 155.31 23.77
-8 -5 6 620.41 30.45
-8 5 6 555.23 27.40
8 5 -6 581.77 33.35
8 -5 -6 569.09 25.78
-8 -5 5 31.88 23.29
-8 5 5 34.58 19.93
8 5 -5 7.47 18.76
8 -5 -5 32.10 18.89
-8 -5 4 10.19 24.03
-8 5 4 9.19 12.81
8 5 -4 20.59 18.97
8 -5 -4 12.18 20.24
-8 -5 3 2.97 20.89
8 5 -3 -6.60 19.06
8 -5 -3 4.98 16.97
-8 -5 2 300.16 20.18
8 5 -2 328.96 20.91
8 -5 -2 318.36 23.03
-8 -5 1 347.22 25.37
8 5 -1 363.24 23.53
-8 5 1 305.45 20.90
-8 -5 0 26.53 16.02
8 5 0 21.98 24.71
-8 5 0 32.60 17.50
-8 -5 -1 194.44 19.11
8 5 1 160.15 24.02
-8 5 -1 184.23 23.19
-9 0 9 1276.39 45.22
-9 0 8 -11.38 18.21
-9 0 7 16.69 18.24
-9 0 6 -2.36 17.79
-9 0 5 25.52 15.63
9 0 -5 32.85 19.47
-9 0 4 2.63 13.89
9 0 -4 10.45 22.23
-9 0 3 109.73 17.63
9 0 -3 112.88 19.39
-9 0 2 3.37 12.34
9 0 -2 -11.88 17.55
-9 0 1 1481.54 67.53
9 0 -1 1491.93 68.97
-9 0 0 8.58 11.88
9 0 0 2.04 12.68
-9 0 -1 51.91 20.39
-9 0 -2 1.44 15.09
-9 1 9 232.51 28.49
-9 1 8 2.86 23.73
9 1 -8 8.29 20.86
-9 1 7 704.24 43.19
9 1 -7 693.72 37.81
-9 -1 6 668.05 38.60
-9 1 6 754.91 42.18
9 1 -6 809.96 44.69
9 -1 -6 677.90 37.36
-9 -1 5 70.26 16.47
-9 1 5 68.32 21.96
9 1 -5 60.93 16.73
9 -1 -5 67.60 13.59
-9 -1 4 504.16 31.17
-9 1 4 444.43 30.45
9 1 -4 620.86 37.80
9 -1 -4 437.73 24.60
-9 1 3 451.81 25.30
-9 -1 3 528.72 32.03
9 1 -3 592.72 35.16
9 -1 -3 570.33 32.84
9 -1 -3 494.69 27.90
-9 1 2 26.08 13.34
-9 -1 2 29.46 14.84
9 1 -2 29.82 18.26
9 -1 -2 33.03 19.15
9 -1 -2 34.38 14.59
-9 1 1 44.01 15.79
-9 -1 1 86.80 18.39
9 1 -1 62.82 20.03
9 -1 -1 64.03 17.78
-9 1 0 20.25 14.20
-9 -1 0 7.95 17.05
9 1 0 10.76 15.23
9 -1 0 7.59 18.55
-9 -1 -1 659.55 34.62
9 -1 1 666.46 33.94
9 1 1 676.60 39.53
-9 -1 -2 204.79 18.67
9 -1 2 185.27 13.25
-9 -1 -3 2.41 16.09
9 -1 3 19.61 13.35
-9 2 8 411.78 26.16
9 2 -8 440.61 26.20
9 -2 -8 361.38 24.05
-9 -2 7 78.79 17.09
-9 2 7 87.09 20.88
9 2 -7 87.52 18.98
9 -2 -7 69.39 17.97
-9 -2 6 118.99 22.50
-9 2 6 141.23 20.57
9 2 -6 156.12 18.33
9 -2 -6 109.66 13.88
-9 -2 5 1192.64 60.83
-9 2 5 1121.91 59.02
9 2 -5 1362.91 69.78
9 -2 -5 1185.32 61.81
-9 -2 4 457.78 30.08
-9 2 4 525.65 35.38
9 2 -4 525.68 34.15
9 -2 -4 496.98 30.85
-9 -2 3 -0.05 13.03
-9 2 3 -4.24 22.18
9 2 -3 1.27 15.85
9 -2 -3 8.79 14.39
-9 -2 2 69.83 18.76
9 -2 -2 56.96 11.91
-9 2 2 49.73 19.91
9 2 -2 88.72 19.14
9 -2 -2 82.14 19.82
-9 -2 1 1.29 15.73
9 -2 -1 -1.25 13.01
9 2 -1 5.03 17.92
9 -2 -1 13.63 19.22
-9 2 1 -4.97 13.07
-9 -2 0 363.46 25.89
9 -2 0 351.78 20.81
9 2 0 374.21 28.13
-9 2 0 377.42 24.94
-9 -2 -1 48.05 17.30
9 -2 1 60.65 10.78
9 2 1 48.44 19.31
-9 2 -1 49.29 19.56
-9 -2 -2 187.58 19.41
9 -2 2 172.61 13.57
-9 2 -2 188.16 23.03
-9 -3 7 -2.64 20.20
-9 3 7 -0.95 17.82
9 3 -7 -2.17 24.21
9 -3 -7 -17.18 18.21
-9 -3 6 105.58 18.17
-9 3 6 90.02 19.48
9 3 -6 82.19 18.55
9 -3 -6 120.27 18.77
-9 -3 5 14.02 21.53
-9 3 5 -4.78 15.32
9 3 -5 -11.52 18.54
9 -3 -5 -18.64 15.05
-9 -3 4 48.60 25.69
-9 3 4 40.60 19.72
9 3 -4 34.46 15.84
9 -3 -4 8.28 12.42
-9 -3 3 12.78 23.36
-9 3 3 -11.54 17.17
9 3 -3 1.26 20.71
9 -3 -3 -8.94 12.79
-9 -3 2 1071.58 52.82
9 3 -2 1205.98 57.54
9 -3 -2 1300.86 60.70
-9 -3 1 32.97 18.41
9 3 -1 29.99 20.72
-9 3 1 33.75 16.47
-9 -3 0 656.46 30.03
9 -3 0 532.78 20.27
9 3 0 570.64 26.61
-9 3 0 655.56 35.81
-9 -3 -1 -0.59 18.60
9 -3 1 -13.75 12.35
9 3 1 0.47 14.92
-9 3 -1 9.49 24.01
-9 -4 5 1487.71 52.14
-9 4 5 1349.31 47.77
9 4 -5 1519.68 52.86
9 -4 -5 1418.89 47.13
-9 -4 4 231.84 30.62
-9 4 4 149.28 20.29
9 4 -4 177.87 18.34
9 -4 -4 187.92 22.06
-9 -4 3 14.59 23.99
9 4 -3 6.88 24.02
9 -4 -3 21.78 14.77
-9 -4 2 128.37 22.55
9 4 -2 149.67 24.53
9 -4 -2 131.39 20.54
-9 -4 1 20.14 19.45
9 4 -1 51.04 18.36
-9 4 1 34.56 18.51
10 0 -5 0.98 24.48
10 0 -4 328.67 24.02
-10 0 3 6.57 18.14
10 0 -3 -6.70 17.86
-10 0 2 13.79 14.09
10 0 -2 57.04 23.33
-10 0 1 8.37 19.50
10 1 -5 155.94 26.01
-10 -1 4 311.05 21.30
10 1 -4 425.26 28.16
10 -1 -4 346.94 24.27
-10 -1 3 261.56 21.30
10 1 -3 280.30 28.51
10 -1 -3 300.86 24.86
-10 -1 2 142.01 17.93
10 1 -2 126.00 19.14
10 -1 -2 167.38 25.28
-10 1 1 50.11 19.57
-10 -1 1 58.08 22.22
10 1 -1 46.45 16.88
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 79005
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/n
shelx.res
created by SHELXL-2018/3 at 16:15:57 on 14-Dec-2022
CELL 0.71075 7.8434 7.0795 10.9133 90.000 102.836 90.000
ZERR 2.00 0.0005 0.0004 0.0007 0.000 0.008 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC RB CO C O H
UNIT 4 2 8 24 16
MERG 2
FMAP 2
PLAN 20
ACTA
TEMP 173
BOND
HTAB
LIST 4
L.S. 10
EQIV $14 -x+2, -y, -z+1
EQIV $12 -x+3/2, y+1/2, -z+3/2
EQIV $13 x-1/2, -y+1/2, z-1/2
HTAB O2 O4
HTAB O2 O4_$14
HTAB O2 O6_$14
HTAB O1 O5_$12
HTAB O1 O6_$13
WGHT 0.032300
FVAR 0.70621
RB1 1 0.815340 0.660299 0.379620 11.00000 0.01880 0.02412 =
0.01580 0.00010 0.00529 0.00190
CO1 2 0.500000 0.000000 0.500000 10.50000 0.01045 0.01303 =
0.00658 -0.00043 0.00112 0.00024
O1 4 0.516452 0.291172 0.491116 11.00000 0.01950 0.01417 =
0.01180 0.00045 -0.00203 -0.00333
O2 4 0.870455 0.240838 0.395528 11.00000 0.02481 0.02683 =
0.02307 0.00072 0.01379 -0.00021
O3 4 0.506307 0.019837 0.690600 11.00000 0.01234 0.02162 =
0.00833 -0.00107 0.00110 0.00095
O4 4 0.770668 -0.015197 0.572348 11.00000 0.01212 0.02023 =
0.00927 -0.00122 0.00242 0.00098
O5 4 0.691628 -0.031361 0.874221 11.00000 0.01801 0.02913 =
0.00815 0.00212 0.00165 -0.00002
O6 4 0.962715 0.032951 0.753260 11.00000 0.01257 0.03052 =
0.01261 0.00054 -0.00088 -0.00065
C1 3 0.657773 -0.001378 0.759376 11.00000 0.01383 0.01193 =
0.00988 -0.00188 0.00311 -0.00082
C2 3 0.812147 0.007569 0.691278 11.00000 0.01343 0.01028 =
0.01303 0.00141 0.00317 0.00200
H1 5 0.828373 0.168046 0.448596 11.00000 0.05631
H2 5 0.942403 0.172988 0.367192 11.00000 0.07865
H3 5 0.594019 0.342316 0.532306 11.00000 0.02272
H4 5 0.493795 0.345219 0.427213 11.00000 0.02909
HKLF 4
REM shelxt_a.res in P2(1)/n
REM wR2 = 0.0496, GooF = S = 0.974, Restrained GooF = 0.974 for all data
REM R1 = 0.0206 for 1169 Fo > 4sig(Fo) and 0.0254 for all 1343 data
REM 104 parameters refined using 0 restraints
END
WGHT 0.0323 0.0000
REM Instructions for potential hydrogen bonds
HTAB O2 O4
HTAB O2 O4_$14
HTAB O2 O6_$14
HTAB O1 O5_$12
HTAB O1 O6_$13
REM Highest difference peak 0.647, deepest hole -0.642, 1-sigma level 0.099
Q1 1 0.8738 0.7423 0.3601 11.00000 0.05 0.65
Q2 1 0.7548 0.7432 0.4012 11.00000 0.05 0.56
Q3 1 0.8813 0.5774 0.3545 11.00000 0.05 0.56
Q4 1 0.7473 0.5829 0.4034 11.00000 0.05 0.45
Q5 1 0.7322 0.0107 0.7279 11.00000 0.05 0.44
Q6 1 0.7055 0.6865 0.4416 11.00000 0.05 0.41
Q7 1 0.9256 0.6427 0.3140 11.00000 0.05 0.37
Q8 1 0.4318 0.0739 0.5253 11.00000 0.05 0.36
Q9 1 0.5668 0.0776 0.4796 11.00000 0.05 0.32
Q10 1 0.8264 -0.0082 0.4648 11.00000 0.05 0.30
Q11 1 0.9040 0.1332 0.3620 11.00000 0.05 0.29
Q12 1 0.6559 -0.0585 0.8156 11.00000 0.05 0.26
Q13 1 0.7620 0.8058 0.2995 11.00000 0.05 0.26
Q14 1 0.6562 0.3775 0.5724 11.00000 0.05 0.26
Q15 1 0.5682 0.0001 0.7220 11.00000 0.05 0.25
Q16 1 0.5114 0.0373 0.6270 11.00000 0.05 0.25
Q17 1 0.7894 0.0052 0.8711 11.00000 0.05 0.25
Q18 1 0.4192 0.0183 0.7375 11.00000 0.05 0.25
Q19 1 0.5186 -0.1368 0.7569 11.00000 0.05 0.25
Q20 1 0.5782 0.1430 0.5598 11.00000 0.05 0.25
;
_shelx_res_checksum 7807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Rb Rb1 0.81534(3) 0.66030(3) 0.37962(2) 0.01935(9) Uani d 1 . .
Co Co1 0.500000 0.000000 0.500000 0.01014(11) Uani d 1 . .
O O1 0.5165(2) 0.2912(2) 0.49112(17) 0.0160(3) Uani d 1 . .
O O2 0.8705(2) 0.2408(3) 0.39553(17) 0.0236(4) Uani d 1 . .
O O3 0.50631(18) 0.0198(2) 0.69060(13) 0.0143(3) Uani d 1 . .
O O4 0.77067(18) -0.0152(2) 0.57235(13) 0.0139(3) Uani d 1 . .
O O5 0.6916(2) -0.0314(2) 0.87422(14) 0.0186(3) Uani d 1 . .
O O6 0.96271(19) 0.0330(2) 0.75326(14) 0.0191(3) Uani d 1 . .
C C1 0.6578(3) -0.0014(3) 0.75938(19) 0.0118(4) Uani d 1 . .
C C2 0.8121(3) 0.0076(3) 0.69128(19) 0.0122(4) Uani d 1 . .
H H1 0.828(5) 0.168(5) 0.449(4) 0.056(11) Uiso d 1 . .
H H2 0.942(6) 0.173(6) 0.367(4) 0.079(15) Uiso d 1 . .
H H3 0.594(4) 0.342(4) 0.532(3) 0.023(8) Uiso d 1 . .
H H4 0.494(4) 0.345(4) 0.427(3) 0.029(9) 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
Rb1 0.01880(14) 0.02412(14) 0.01580(13) 0.00190(8) 0.00529(9) 0.00010(8)
Co1 0.0105(2) 0.01303(19) 0.00658(19) 0.00024(14) 0.00112(15) -0.00043(14)
O1 0.0195(9) 0.0142(7) 0.0118(8) -0.0033(6) -0.0020(7) 0.0004(6)
O2 0.0248(10) 0.0268(9) 0.0231(9) -0.0002(8) 0.0138(8) 0.0007(7)
O3 0.0123(7) 0.0216(7) 0.0083(7) 0.0009(6) 0.0011(6) -0.0011(6)
O4 0.0121(7) 0.0202(7) 0.0093(7) 0.0010(6) 0.0024(6) -0.0012(6)
O5 0.0180(8) 0.0291(8) 0.0081(7) 0.0000(6) 0.0016(6) 0.0021(6)
O6 0.0126(8) 0.0305(9) 0.0126(7) -0.0007(7) -0.0009(6) 0.0005(7)
C1 0.0138(10) 0.0119(9) 0.0099(9) -0.0008(7) 0.0031(8) -0.0019(8)
C2 0.0134(10) 0.0103(9) 0.0130(10) 0.0020(8) 0.0032(8) 0.0014(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
O2 Rb1 O5 . 2_656 62.28(5) ?
O2 Rb1 O3 . 4_665 62.87(4) ?
O5 Rb1 O3 2_656 4_665 121.12(4) ?
O2 Rb1 O2 . 2_655 105.67(5) ?
O5 Rb1 O2 2_656 2_655 148.26(5) ?
O3 Rb1 O2 4_665 2_655 67.65(4) ?
O2 Rb1 O5 . 4_665 65.45(5) ?
O5 Rb1 O5 2_656 4_665 95.16(4) ?
O3 Rb1 O5 4_665 4_665 42.24(4) ?
O2 Rb1 O5 2_655 4_665 106.35(5) ?
O2 Rb1 O6 . 4_565 72.16(5) ?
O5 Rb1 O6 2_656 4_565 90.38(4) ?
O3 Rb1 O6 4_665 4_565 92.16(4) ?
O2 Rb1 O6 2_655 4_565 58.00(5) ?
O5 Rb1 O6 4_665 4_565 128.06(4) ?
O2 Rb1 O2 . 3_766 95.58(5) ?
O5 Rb1 O2 2_656 3_766 64.67(5) ?
O3 Rb1 O2 4_665 3_766 101.60(4) ?
O2 Rb1 O2 2_655 3_766 146.79(5) ?
O5 Rb1 O2 4_665 3_766 59.77(4) ?
O6 Rb1 O2 4_565 3_766 155.02(4) ?
O2 Rb1 O4 . 1_565 135.32(4) ?
O5 Rb1 O4 2_656 1_565 73.17(4) ?
O3 Rb1 O4 4_665 1_565 151.80(4) ?
O2 Rb1 O4 2_655 1_565 114.32(4) ?
O5 Rb1 O4 4_665 1_565 117.99(4) ?
O6 Rb1 O4 4_565 1_565 113.04(4) ?
O2 Rb1 O4 3_766 1_565 60.44(4) ?
O2 Rb1 O1 . 3_666 101.48(5) ?
O5 Rb1 O1 2_656 3_666 59.06(4) ?
O3 Rb1 O1 4_665 3_666 153.07(4) ?
O2 Rb1 O1 2_655 3_666 98.78(5) ?
O5 Rb1 O1 4_665 3_666 153.95(4) ?
O6 Rb1 O1 4_565 3_666 61.33(4) ?
O2 Rb1 O1 3_766 3_666 101.68(5) ?
O4 Rb1 O1 1_565 3_666 54.53(4) ?
O2 Rb1 O6 . 3_766 126.25(5) ?
O5 Rb1 O6 2_656 3_766 143.03(4) ?
O3 Rb1 O6 4_665 3_766 66.26(4) ?
O2 Rb1 O6 2_655 3_766 68.49(4) ?
O5 Rb1 O6 4_665 3_766 65.79(4) ?
O6 Rb1 O6 4_565 3_766 126.49(2) ?
O2 Rb1 O6 3_766 3_766 78.39(4) ?
O4 Rb1 O6 1_565 3_766 87.81(4) ?
O1 Rb1 O6 3_666 3_766 132.20(4) ?
O2 Rb1 O3 . 3_666 140.70(5) ?
O5 Rb1 O3 2_656 3_666 110.22(4) ?
O3 Rb1 O3 4_665 3_666 125.45(2) ?
O2 Rb1 O3 2_655 3_666 58.91(4) ?
O5 Rb1 O3 4_665 3_666 149.98(4) ?
O6 Rb1 O3 4_565 3_666 69.30(4) ?
O2 Rb1 O3 3_766 3_666 116.60(4) ?
O4 Rb1 O3 1_565 3_666 58.39(4) ?
O1 Rb1 O3 3_666 3_666 52.51(4) ?
O6 Rb1 O3 3_766 3_666 84.20(4) ?
O1 Co1 O1 3_656 . 180.0 ?
O1 Co1 O3 3_656 3_656 89.52(6) ?
O1 Co1 O3 . 3_656 90.48(6) ?
O1 Co1 O3 3_656 . 90.48(6) ?
O1 Co1 O3 . . 89.52(6) ?
O3 Co1 O3 3_656 . 180.0 ?
O1 Co1 O4 3_656 . 89.98(6) ?
O1 Co1 O4 . . 90.02(6) ?
O3 Co1 O4 3_656 . 99.83(6) ?
O3 Co1 O4 . . 80.17(6) ?
O1 Co1 O4 3_656 3_656 90.02(6) ?
O1 Co1 O4 . 3_656 89.98(6) ?
O3 Co1 O4 3_656 3_656 80.17(6) ?
O3 Co1 O4 . 3_656 99.83(6) ?
O4 Co1 O4 . 3_656 180.0 ?
Co1 O1 Rb1 . 3_666 91.19(6) ?
Rb1 O2 Rb1 . 2_645 95.49(5) ?
Rb1 O2 Rb1 . 3_766 84.42(4) ?
Rb1 O2 Rb1 2_645 3_766 156.77(7) ?
C1 O3 Co1 . . 113.38(13) ?
C1 O3 Rb1 . 4_566 94.92(12) ?
Co1 O3 Rb1 . 4_566 137.42(6) ?
C1 O3 Rb1 . 3_666 140.90(12) ?
Co1 O3 Rb1 . 3_666 88.13(5) ?
Rb1 O3 Rb1 4_566 3_666 88.83(4) ?
C2 O4 Co1 . . 112.61(13) ?
C2 O4 Rb1 . 1_545 136.21(12) ?
Co1 O4 Rb1 . 1_545 92.24(5) ?
C1 O5 Rb1 . 2_646 141.22(13) ?
C1 O5 Rb1 . 4_566 94.51(12) ?
Rb1 O5 Rb1 2_646 4_566 84.84(4) ?
C2 O6 Rb1 . 4_666 145.41(13) ?
C2 O6 Rb1 . 3_766 112.75(13) ?
Rb1 O6 Rb1 4_666 3_766 88.88(4) ?
O5 C1 O3 . . 125.57(19) ?
O5 C1 C2 . . 118.35(18) ?
O3 C1 C2 . . 116.07(17) ?
O6 C2 O4 . . 124.8(2) ?
O6 C2 C1 . . 119.63(18) ?
O4 C2 C1 . . 115.52(18) ?
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
Rb1 O2 . 3.0003(18) ?
Rb1 O5 2_656 3.0209(16) ?
Rb1 O3 4_665 3.0819(15) ?
Rb1 O2 2_655 3.0856(19) ?
Rb1 O5 4_665 3.1023(16) ?
Rb1 O6 4_565 3.1190(15) ?
Rb1 O2 3_766 3.1461(19) ?
Rb1 O4 1_565 3.1862(15) ?
Rb1 O1 3_666 3.2421(17) ?
Rb1 O6 3_766 3.3122(16) ?
Rb1 O3 3_666 3.3497(15) ?
Co1 O1 3_656 2.0690(16) ?
Co1 O1 . 2.0690(16) ?
Co1 O3 3_656 2.0744(14) ?
Co1 O3 . 2.0744(14) ?
Co1 O4 . 2.0969(14) ?
Co1 O4 3_656 2.0969(14) ?
O3 C1 . 1.265(2) ?
O4 C2 . 1.276(3) ?
O5 C1 . 1.240(3) ?
O6 C2 . 1.237(3) ?
C1 C2 . 1.556(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
O2 H1 O4 . 0.89(4) 2.00(4) 2.880(2) 171(4) yes
O2 H2 O4 3_756 0.85(5) 2.47(5) 3.187(2) 143(4) yes
O2 H2 O6 3_756 0.85(5) 2.20(5) 3.008(2) 159(4) yes
O1 H3 O5 2_656 0.76(3) 1.98(3) 2.736(2) 174(3) yes
O1 H4 O6 4_565 0.78(3) 2.05(3) 2.825(2) 172(3) yes