#------------------------------------------------------------------------------
#$Date: 2023-05-06 11:43:59 +0100 (Sat, 06 May 2023) $
#$Revision: 283575 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/42/2244220.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_2244220
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 Cl2 (C2 O4)]'
_chemical_formula_moiety 'Rb2 Cl2 Co1 C2 O4'
_chemical_formula_sum 'C2 Cl2 Co O4 Rb2'
_chemical_formula_weight 388.79
_chemical_name_common
;
Dirubidium cobalt(II) dichloride oxalate
;
_chemical_name_systematic
;
catena-Poly[dirubidium [[dichloridocobalt(II)]-\m-oxalato]]
;
_space_group_IT_number 71
_space_group_name_Hall '-I 2 2'
_space_group_name_H-M_alt 'I m m m'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.3445(3)
_cell_length_b 6.4380(4)
_cell_length_c 12.5866(8)
_cell_measurement_reflns_used 800
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 27.5
_cell_measurement_theta_min 3.2
_cell_volume 433.08(5)
_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 0.992
_diffrn_measured_fraction_theta_max 0.994
_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 0.0340
_diffrn_reflns_av_unetI/netI 0.0192
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 2218
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.464
_diffrn_reflns_theta_min 3.237
_diffrn_source 'Sealed Tube'
_exptl_absorpt_coefficient_mu 13.725
_exptl_absorpt_correction_T_max 1.00
_exptl_absorpt_correction_T_min 0.671
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour purple
_exptl_crystal_density_diffrn 2.981
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 358
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.07
_refine_diff_density_max 0.625
_refine_diff_density_min -0.530
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.112
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 22
_refine_ls_number_reflns 310
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.112
_refine_ls_R_factor_all 0.0193
_refine_ls_R_factor_gt 0.0177
_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^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0421
_refine_ls_wR_factor_ref 0.0427
_reflns_number_gt 296
_reflns_number_total 310
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5668sup1.cif
_cod_data_source_block II
_cod_depositor_comments
'Adding full bibliography for 2244219--2244221.cif.'
_cod_database_code 2244220
_cod_database_fobs_code 2244220
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4 -3 5 173.84 9.55
4 -3 -5 191.00 11.33
4 3 5 181.63 11.11
4 3 -5 192.06 12.19
-4 3 -5 171.91 9.78
-4 3 5 163.10 8.17
-4 3 7 499.36 22.50
-4 -3 7 471.82 20.83
-4 -3 -7 406.30 18.57
4 3 7 461.79 21.01
4 -3 7 487.92 21.58
4 -3 -7 462.94 21.56
4 3 -7 477.11 22.11
-4 3 -7 487.74 22.53
-4 -3 -7 523.60 23.43
-4 3 9 427.25 25.63
-4 -3 9 394.93 23.26
4 3 9 426.06 25.39
4 -3 9 406.55 24.56
4 -3 -9 398.72 24.24
4 3 -9 417.93 25.58
-4 3 -9 412.01 24.54
-4 -3 -9 415.07 24.94
-4 3 11 181.64 14.66
-4 -3 11 181.99 13.31
4 3 11 192.78 15.36
4 -3 11 150.83 11.77
4 -3 -11 167.39 16.04
4 3 -11 137.33 12.71
-4 3 -11 162.22 14.33
-4 -4 0 2117.17 80.51
4 -4 0 2052.68 77.78
4 4 0 2123.26 80.83
-4 4 0 2046.03 77.20
-4 4 2 42.53 6.59
-4 -4 2 49.68 5.93
-4 -4 -2 53.92 6.49
4 4 2 40.43 5.29
4 -4 2 37.03 9.09
4 -4 -2 49.77 6.73
4 4 2 55.90 7.89
4 4 -2 58.54 8.69
-4 4 -2 38.70 5.45
-4 4 2 41.90 6.51
-4 4 4 45.69 6.97
-4 -4 4 41.39 5.23
-4 -4 -4 42.38 5.90
4 4 4 41.54 5.91
4 -4 4 42.47 8.37
4 -4 -4 32.71 8.12
4 4 4 48.90 7.28
4 4 -4 30.35 7.27
-4 4 -4 44.75 7.11
-4 4 4 40.13 6.18
-4 4 6 892.32 37.88
-4 -4 6 984.50 40.71
-4 -4 -6 912.02 39.29
4 4 6 897.03 37.73
4 -4 6 979.09 41.06
4 -4 -6 899.44 38.01
4 4 6 1009.03 42.02
4 4 -6 955.75 40.87
-4 4 -6 931.29 38.82
-4 4 8 10.93 7.45
-4 -4 8 16.46 7.42
4 4 8 10.01 6.66
4 -4 8 10.01 8.21
4 -4 -8 12.75 8.11
4 4 -8 5.38 8.71
-4 4 -8 3.37 9.13
-4 -4 -8 10.99 7.84
-4 4 10 17.32 7.77
-4 -4 10 25.19 6.57
4 4 10 19.85 7.16
4 -4 10 -4.90 8.23
4 -4 -10 45.24 10.24
4 4 -10 16.26 9.01
-4 4 -10 11.49 10.10
-4 -5 1 2.46 6.35
-4 -5 -1 -7.00 6.64
4 -5 1 2.58 5.03
4 -5 -1 -1.61 7.50
4 5 1 -1.04 8.29
4 5 -1 1.46 9.86
-4 5 1 5.51 7.03
-4 5 -1 5.50 6.12
-4 5 3 553.50 25.38
-4 -5 3 590.63 25.07
-4 -5 -3 575.20 25.24
4 -5 3 601.66 26.94
4 -5 -3 576.97 25.52
4 5 3 568.77 25.72
4 5 -3 595.47 27.17
-4 5 3 581.99 25.91
-4 5 -3 597.72 26.00
-4 5 5 189.74 14.57
-4 -5 5 221.24 14.66
-4 -5 -5 208.96 14.26
4 -5 5 223.81 15.42
4 -5 -5 215.41 15.29
4 5 5 232.52 15.40
4 5 -5 217.02 16.90
-4 5 -5 242.14 17.98
-4 5 7 184.68 13.61
-4 -5 7 173.88 12.86
-4 -5 -7 140.51 10.98
4 -5 7 193.12 14.10
4 -5 -7 173.00 12.32
-4 -5 -7 186.99 13.93
4 5 7 205.50 15.63
4 5 -7 160.72 17.58
-4 5 -7 184.46 12.99
-4 5 9 350.32 24.98
-4 -5 9 397.44 25.75
4 -5 9 350.10 24.51
4 -5 -9 403.25 27.10
4 5 -9 366.42 26.23
-4 5 -9 380.08 25.49
-4 -6 0 1247.73 69.03
4 -6 0 1191.43 66.44
4 6 0 1319.46 72.76
-4 6 0 1303.77 72.46
-4 -6 2 24.13 6.74
-4 -6 -2 31.51 8.07
4 -6 2 27.30 7.31
4 -6 -2 34.55 9.51
4 6 2 37.74 12.89
4 6 -2 29.47 10.24
-4 6 -2 30.79 8.28
-4 -6 4 31.68 9.29
-4 -6 -4 22.13 6.95
4 -6 4 26.42 8.77
4 -6 -4 22.36 7.93
4 6 4 23.47 6.81
4 6 -4 12.56 11.77
-4 6 -4 27.31 8.69
-4 6 6 477.44 32.22
-4 -6 6 557.82 36.05
-4 -6 -6 476.39 31.72
4 -6 6 599.66 38.17
4 -6 -6 566.32 36.06
4 6 -6 518.55 34.78
-4 6 -6 574.60 37.09
5 0 1 294.59 11.16
5 0 -1 355.50 13.48
-5 0 -1 329.63 11.57
-5 0 1 366.88 13.15
-5 0 3 979.61 38.69
5 0 3 934.22 37.97
5 0 -3 955.37 37.75
-5 0 -3 1019.13 39.95
-5 0 3 1036.53 40.19
-5 0 5 152.96 8.96
5 0 5 141.55 10.00
5 0 -5 146.32 8.48
-5 0 -5 157.21 9.16
-5 0 5 169.45 9.54
-5 0 7 156.29 9.56
5 0 7 167.91 12.69
5 0 -7 164.62 9.79
-5 0 -7 168.35 10.87
-5 0 7 185.79 10.71
-5 0 9 115.76 9.87
5 0 9 130.92 10.76
5 0 -9 124.08 9.72
-5 0 -9 125.79 11.40
-5 0 11 4.42 9.54
5 0 11 0.13 6.49
-5 0 -11 -0.21 10.61
5 1 0 66.91 6.86
5 -1 0 71.25 7.91
-5 1 0 62.82 5.90
-5 -1 0 74.49 7.43
-5 -1 2 69.68 6.35
5 1 2 63.68 6.92
5 -1 2 84.98 9.49
5 1 -2 64.03 7.05
5 -1 -2 62.67 5.98
5 1 -2 52.35 6.59
-5 1 -2 69.32 6.32
-5 1 2 78.96 8.13
-5 -1 -2 85.23 7.53
-5 1 4 703.36 28.86
-5 -1 4 741.95 29.61
5 1 4 747.15 30.16
5 -1 4 753.72 30.57
5 1 -4 785.63 31.79
5 -1 -4 711.46 28.28
5 1 -4 687.22 27.86
-5 1 -4 750.21 30.79
-5 1 4 745.12 29.82
-5 -1 -4 717.19 28.60
-5 1 6 95.41 7.67
-5 -1 6 89.51 7.99
5 1 6 105.67 8.28
5 -1 6 87.69 8.27
5 1 -6 87.50 7.81
5 -1 -6 89.95 8.41
5 1 -6 97.82 10.11
-5 1 -6 93.49 10.26
-5 -1 -6 96.59 8.34
-5 1 6 81.85 6.07
-5 1 8 8.76 7.42
-5 -1 8 14.61 6.47
5 1 8 24.69 7.31
5 -1 8 22.27 7.54
5 1 -8 9.13 5.31
5 -1 -8 16.30 5.42
5 1 -8 11.64 7.38
-5 1 -8 16.16 6.26
-5 -1 -8 20.50 5.92
-5 1 10 675.84 42.21
-5 -1 10 725.08 45.31
5 1 10 735.59 45.98
5 -1 10 708.77 44.10
5 -1 -10 692.97 43.26
-5 1 -10 725.18 45.34
-5 -1 -10 737.14 47.10
-5 -2 1 1112.50 42.98
5 2 1 1144.43 44.42
5 2 -1 1071.95 41.86
5 -2 1 1079.50 42.49
5 -2 -1 1138.26 44.65
5 2 1 1140.95 45.27
5 2 -1 1147.60 44.72
-5 2 -1 1207.01 46.95
-5 2 1 1239.80 48.36
-5 -2 3 206.41 10.43
5 2 3 185.46 9.63
5 -2 3 204.29 11.73
5 2 -3 196.21 10.64
5 -2 -3 184.69 10.99
5 2 -3 186.78 11.31
-5 2 -3 186.35 9.78
-5 2 3 201.57 10.81
-5 -2 -3 196.14 10.75
-5 2 5 636.80 27.82
-5 -2 5 699.11 28.97
5 2 5 675.56 29.41
5 -2 5 663.56 29.32
5 -2 -5 654.27 28.11
5 2 -5 680.39 29.81
-5 2 -5 706.66 29.99
-5 2 5 685.58 28.85
-5 -2 -5 754.65 32.94
-5 2 7 607.09 34.96
-5 -2 7 587.58 33.18
5 2 7 606.88 34.48
5 -2 7 626.65 35.58
5 -2 -7 571.89 32.55
5 2 -7 573.34 32.99
-5 2 -7 650.43 37.25
-5 -2 -7 647.34 37.11
-5 2 9 14.30 8.96
-5 -2 9 -8.48 7.02
5 2 9 -1.05 9.55
5 -2 9 -4.50 7.08
5 -2 -9 0.16 9.54
5 2 -9 -3.91 7.37
-5 2 -9 8.52 9.23
-5 -2 -9 4.82 7.05
-5 -3 0 12.03 4.94
5 3 0 11.31 3.95
5 -3 0 7.95 6.56
5 3 0 18.47 10.31
-5 3 0 7.24 5.50
-5 -3 2 259.31 13.01
-5 -3 -2 238.10 12.16
5 3 2 252.71 12.88
5 -3 2 260.62 13.52
5 -3 -2 251.02 12.74
5 3 2 214.77 12.21
5 3 -2 279.01 16.76
-5 3 -2 269.14 13.40
-5 3 2 289.39 14.36
-5 -3 4 989.35 41.12
5 3 4 1027.22 42.49
5 -3 4 1037.26 42.93
5 -3 -4 1016.27 41.77
5 3 -4 1091.32 45.85
-5 3 -4 1079.96 44.14
-5 3 4 1006.54 41.54
-5 -3 -4 1114.02 46.07
-5 3 6 1.43 6.46
-5 -3 6 -3.83 6.17
5 3 6 1.82 7.38
5 -3 6 -3.67 8.49
5 -3 -6 14.58 8.05
5 3 -6 3.83 6.75
-5 3 -6 -2.97 8.11
-5 -3 -6 5.68 7.97
-5 3 8 5.16 7.02
-5 -3 8 0.99 7.80
5 3 8 16.62 8.17
5 -3 8 20.25 7.35
5 -3 -8 6.73 10.24
5 3 -8 11.25 6.82
-5 3 -8 19.50 9.33
-5 -3 -8 23.70 7.34
-5 -4 1 473.75 21.38
-5 -4 -1 444.97 19.86
5 -4 1 482.14 27.68
5 -4 -1 455.27 26.45
5 4 1 414.55 21.42
5 4 -1 486.93 22.84
-5 4 1 475.30 27.58
-5 4 -1 468.14 27.07
-5 -4 3 307.82 19.18
-5 -4 -3 283.46 17.58
5 -4 3 330.59 20.98
5 -4 -3 326.22 19.86
5 4 3 337.07 21.21
5 4 -3 296.59 20.06
-5 4 -3 337.23 19.98
-5 4 3 306.60 19.17
-5 -4 5 254.63 15.68
5 -4 5 285.76 18.19
5 -4 -5 236.81 16.04
5 4 -5 284.93 18.91
-5 4 -5 293.88 18.77
-5 -4 7 268.95 18.61
5 4 7 214.69 15.53
5 -4 7 277.07 20.51
5 -4 -7 235.17 17.72
5 4 -7 260.26 19.70
-5 4 -7 258.84 19.50
-5 -4 -7 288.75 20.07
-5 -5 0 43.06 6.83
5 -5 0 42.53 8.67
5 5 0 39.27 10.59
-5 5 0 38.93 7.23
-5 -5 2 18.86 7.87
-5 -5 -2 23.49 7.83
5 -5 2 18.06 7.62
5 -5 -2 24.66 9.33
5 5 2 43.32 8.57
5 5 -2 39.45 12.04
-5 5 2 32.49 8.41
-5 5 -2 26.39 9.06
-5 -5 4 310.64 20.54
5 -5 4 377.39 25.33
5 -5 -4 357.92 24.03
5 5 4 330.39 22.26
5 5 -4 334.02 24.52
-5 5 -4 365.75 24.27
6 0 0 1577.85 86.63
-6 0 0 1482.34 59.82
6 0 2 -3.45 7.54
6 0 -2 -5.11 7.70
-6 0 -2 -6.00 8.72
-6 0 2 -3.36 7.38
6 0 4 5.80 6.08
6 0 -4 -5.52 7.13
-6 0 -4 -4.83 6.40
-6 0 4 1.92 7.29
6 0 6 749.56 46.38
6 0 -6 704.72 44.33
-6 0 -6 746.50 46.24
-6 0 6 753.53 46.71
6 0 8 32.88 7.08
-6 0 -8 33.84 9.99
6 1 1 6.89 6.24
6 1 -1 10.90 7.35
6 -1 1 14.33 6.74
6 -1 -1 4.80 6.31
-6 1 -1 3.75 6.23
-6 1 1 10.39 6.80
-6 -1 -1 11.64 8.13
-6 -1 1 2.51 6.65
6 1 3 489.36 28.96
6 -1 3 475.26 28.27
6 1 -3 477.45 27.79
6 -1 -3 472.23 27.42
-6 1 -3 482.24 27.92
-6 1 3 488.96 28.01
-6 -1 -3 520.77 29.73
-6 -1 3 529.57 30.35
6 1 5 215.75 15.72
6 -1 5 227.06 16.12
6 1 -5 191.29 14.19
6 -1 -5 181.37 12.45
-6 1 -5 225.67 14.96
-6 1 5 235.25 15.55
-6 -1 -5 231.84 14.78
-6 -1 5 230.83 15.25
6 1 7 76.68 10.74
6 -1 7 87.96 10.34
6 -1 -7 92.43 10.76
-6 1 -7 94.62 10.53
-6 -1 -7 133.72 15.04
-6 -1 7 93.61 9.51
6 2 0 1100.07 60.87
6 -2 0 1213.35 67.19
-6 2 0 1294.52 71.10
-6 -2 0 1112.05 61.09
6 2 2 8.28 5.44
6 -2 2 4.25 6.26
6 -2 -2 10.26 7.58
6 2 -2 11.31 8.16
-6 2 -2 7.50 9.73
-6 2 2 8.64 6.67
-6 -2 -2 14.89 6.08
6 2 4 9.11 5.78
6 -2 4 10.37 7.76
6 -2 -4 -6.90 7.38
6 2 -4 3.60 8.53
-6 2 -4 13.74 6.76
-6 2 4 9.56 5.40
-6 -2 -4 16.25 6.24
6 2 6 551.54 34.96
6 -2 6 600.54 38.04
6 -2 -6 539.76 34.16
6 2 -6 449.93 29.31
-6 2 -6 586.49 36.89
-6 -2 -6 576.72 38.10
6 -3 1 8.67 8.29
6 -3 -1 13.05 8.25
6 3 1 6.78 7.23
6 3 -1 -2.19 7.48
-6 3 -1 4.99 9.01
-6 3 1 12.31 6.22
6 -3 3 261.32 18.31
6 -3 -3 294.11 20.22
6 3 -3 253.53 18.41
-6 3 -3 306.18 21.02
-6 3 3 299.46 20.53
-6 -3 -3 300.56 20.65
6 -3 5 114.55 12.68
6 -3 -5 111.69 11.86
6 3 -5 89.76 12.69
-6 3 -5 116.95 11.94
-6 -3 -5 123.54 12.33
6 -4 0 677.58 42.46
6 4 0 692.79 43.59
-6 4 0 731.61 46.11
6 -4 2 23.57 9.05
6 -4 -2 20.76 7.12
6 4 2 21.94 9.11
6 4 -2 20.26 11.35
-6 4 -2 22.54 8.00
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 88809
_shelx_res_file
;
TITL shelxt_a.res in Immm
shelx.res
created by SHELXL-2018/3 at 16:31:20 on 14-Dec-2022
CELL 0.71075 5.3445 6.4380 12.5866 90.000 90.000 90.000
ZERR 2.00 0.0003 0.0004 0.0008 0.000 0.000 0.000
LATT 2
SYMM - X, - Y, Z
SYMM - X, Y, - Z
SYMM X, - Y, - Z
SFAC RB CL CO C O
UNIT 4 4 2 4 8
TEMP 173
MERG 2
FMAP 2
PLAN 20
ACTA
BOND
LIST 4
L.S. 10
WGHT 0.027600
FVAR 0.48663
RB1 1 0.500000 0.500000 0.346425 10.25000 0.02296 0.01363 =
0.02113 0.00000 0.00000 0.00000
CO1 3 0.500000 1.000000 0.500000 10.12500 0.00723 0.01052 =
0.02221 0.00000 0.00000 0.00000
CL1 2 0.500000 1.000000 0.302465 10.25000 0.02334 0.01715 =
0.01902 0.00000 0.00000 0.00000
O1 5 0.791054 0.789840 0.500000 10.50000 0.01057 0.01058 =
0.02514 0.00000 0.00000 -0.00056
C1 4 1.000000 0.877486 0.500000 10.25000 0.01193 0.01248 =
0.01246 0.00000 0.00000 0.00000
HKLF 4
REM shelxt_a.res in Immm
REM wR2 = 0.0427, GooF = S = 1.112, Restrained GooF = 1.112 for all data
REM R1 = 0.0177 for 296 Fo > 4sig(Fo) and 0.0193 for all 310 data
REM 22 parameters refined using 0 restraints
END
WGHT 0.0276 0.0000
REM Highest difference peak 0.625, deepest hole -0.530, 1-sigma level 0.110
Q1 1 0.5000 0.5000 0.2795 10.25000 0.05 0.62
Q2 1 1.0000 1.0000 0.5000 10.12500 0.05 0.47
Q3 1 0.6143 1.0000 0.5893 10.50000 0.05 0.35
Q4 1 0.3610 0.4161 0.2632 11.00000 0.05 0.34
Q5 1 0.5000 1.0000 0.2407 10.25000 0.05 0.32
Q6 1 0.4243 0.5000 0.4238 10.50000 0.05 0.31
Q7 1 0.5000 1.0000 0.3645 10.25000 0.05 0.31
Q8 1 0.5000 0.3727 0.3463 10.50000 0.05 0.27
Q9 1 0.3410 0.4033 0.4180 11.00000 0.05 0.26
Q10 1 0.5000 0.3338 0.3978 10.50000 0.05 0.25
Q11 1 0.5000 0.3419 0.2914 10.50000 0.05 0.23
Q12 1 0.5000 1.1439 0.2807 10.50000 0.05 0.22
Q13 1 0.5000 0.8307 0.5710 10.50000 0.05 0.21
Q14 1 0.6273 0.7531 0.5918 11.00000 0.05 0.20
Q15 1 0.3516 1.1122 0.2394 11.00000 0.05 0.19
Q16 1 0.8049 0.7317 0.5000 10.50000 0.05 0.19
Q17 1 1.0000 0.5000 0.3999 10.25000 0.05 0.18
Q18 1 0.8139 0.8170 0.5665 11.00000 0.05 0.17
Q19 1 0.8741 0.7750 0.5707 11.00000 0.05 0.17
Q20 1 1.0000 0.6366 0.5512 10.50000 0.05 0.16
;
_shelx_res_checksum 78345
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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 0.500000 0.500000 0.34642(3) 0.01924(15) Uani d 1 . .
Co Co1 0.500000 1.000000 0.500000 0.01332(18) Uani d 1 . .
Cl Cl1 0.500000 1.000000 0.30247(7) 0.0198(2) Uani d 1 . .
O O1 0.7911(3) 0.7898(2) 0.500000 0.0154(4) Uani d 1 . .
C C1 1.000000 0.8775(5) 0.500000 0.0123(7) Uani 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 0.0230(2) 0.0136(2) 0.0211(2) 0.000 0.000 0.000
Co1 0.0072(3) 0.0105(3) 0.0222(3) 0.000 0.000 0.000
Cl1 0.0233(4) 0.0172(4) 0.0190(4) 0.000 0.000 0.000
O1 0.0106(9) 0.0106(7) 0.0251(8) -0.0006(6) 0.000 0.000
C1 0.0119(16) 0.0125(16) 0.0125(14) 0.000 0.000 0.000
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Rb1 O1 . 3_656 60.14(6) ?
O1 Rb1 O1 . 11_565 73.89(5) ?
O1 Rb1 O1 3_656 11_565 102.98(4) ?
O1 Rb1 O1 . 9_666 102.98(4) ?
O1 Rb1 O1 3_656 9_666 73.89(5) ?
O1 Rb1 O1 11_565 9_666 60.14(6) ?
O1 Rb1 Cl1 . 13_565 140.15(3) ?
O1 Rb1 Cl1 3_656 13_565 86.98(3) ?
O1 Rb1 Cl1 11_565 13_565 140.15(3) ?
O1 Rb1 Cl1 9_666 13_565 86.98(3) ?
O1 Rb1 Cl1 . 13_665 86.98(3) ?
O1 Rb1 Cl1 3_656 13_665 140.15(3) ?
O1 Rb1 Cl1 11_565 13_665 86.98(3) ?
O1 Rb1 Cl1 9_666 13_665 140.15(3) ?
Cl1 Rb1 Cl1 13_565 13_665 109.92(3) ?
O1 Rb1 Cl1 . 1_545 134.25(3) ?
O1 Rb1 Cl1 3_656 1_545 134.25(3) ?
O1 Rb1 Cl1 11_565 1_545 60.86(3) ?
O1 Rb1 Cl1 9_666 1_545 60.86(3) ?
Cl1 Rb1 Cl1 13_565 1_545 84.419(8) ?
Cl1 Rb1 Cl1 13_665 1_545 84.419(8) ?
O1 Rb1 Cl1 . . 60.86(3) ?
O1 Rb1 Cl1 3_656 . 60.86(3) ?
O1 Rb1 Cl1 11_565 . 134.25(3) ?
O1 Rb1 Cl1 9_666 . 134.25(3) ?
Cl1 Rb1 Cl1 13_565 . 84.418(8) ?
Cl1 Rb1 Cl1 13_665 . 84.418(8) ?
Cl1 Rb1 Cl1 1_545 . 160.49(3) ?
O1 Co1 O1 11_575 3_656 180.0 ?
O1 Co1 O1 11_575 9_676 97.97(9) ?
O1 Co1 O1 3_656 9_676 82.03(9) ?
O1 Co1 O1 11_575 . 82.03(9) ?
O1 Co1 O1 3_656 . 97.97(9) ?
O1 Co1 O1 9_676 . 180.0 ?
O1 Co1 Cl1 11_575 9_676 90.0 ?
O1 Co1 Cl1 3_656 9_676 90.0 ?
O1 Co1 Cl1 9_676 9_676 90.0 ?
O1 Co1 Cl1 . 9_676 90.0 ?
O1 Co1 Cl1 11_575 . 90.0 ?
O1 Co1 Cl1 3_656 . 90.0 ?
O1 Co1 Cl1 9_676 . 90.0 ?
O1 Co1 Cl1 . . 90.0 ?
Cl1 Co1 Cl1 9_676 . 180.0 ?
Co1 Cl1 Rb1 . 13_565 125.042(14) ?
Co1 Cl1 Rb1 . 13_665 125.042(14) ?
Rb1 Cl1 Rb1 13_565 13_665 109.92(3) ?
Co1 Cl1 Rb1 . . 80.247(16) ?
Rb1 Cl1 Rb1 13_565 . 95.582(8) ?
Rb1 Cl1 Rb1 13_665 . 95.582(8) ?
Co1 Cl1 Rb1 . 1_565 80.246(16) ?
Rb1 Cl1 Rb1 13_565 1_565 95.582(8) ?
Rb1 Cl1 Rb1 13_665 1_565 95.582(8) ?
Rb1 Cl1 Rb1 . 1_565 160.49(3) ?
C1 O1 Co1 . . 112.18(16) ?
C1 O1 Rb1 . 9_666 135.91(8) ?
Co1 O1 Rb1 . 9_666 90.94(5) ?
C1 O1 Rb1 . . 135.91(8) ?
Co1 O1 Rb1 . . 90.94(5) ?
Rb1 O1 Rb1 9_666 . 77.02(4) ?
O1 C1 O1 3_756 . 126.4(3) ?
O1 C1 C1 3_756 9_776 116.81(15) ?
O1 C1 C1 . 9_776 116.81(15) ?
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 O1 . 3.1045(13) ?
Rb1 O1 3_656 3.1045(13) ?
Rb1 O1 11_565 3.1045(13) ?
Rb1 O1 9_666 3.1045(13) ?
Rb1 Cl1 13_565 3.2639(6) ?
Rb1 Cl1 13_665 3.2639(6) ?
Rb1 Cl1 1_545 3.2662(3) ?
Rb1 Cl1 . 3.2662(3) ?
Co1 O1 11_575 2.0616(17) ?
Co1 O1 3_656 2.0616(17) ?
Co1 O1 9_676 2.0616(17) ?
Co1 O1 . 2.0616(17) ?
Co1 Cl1 9_676 2.4863(9) ?
Co1 Cl1 . 2.4863(9) ?
O1 C1 . 1.251(2) ?
C1 C1 9_776 1.577(6) ?