The crystal structure of cobalt cadmium bis(hydrogenphosphate) bis(phosphate(V)) tetrahydrate, H10O20P4Co3.14Cd1.86
Zhang, Xiu-Hua; Mi, Jin-Xiao; Hu, Zhi-Biao; Qiu, Ze-Hai; Chen, Wu-Hua; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 459–461; doi:10.1515/ncrs-2022-0068

data_8105723
_publ_section_title
;
 The crystal structure of cobalt cadmium bis(hydrogenphosphate)
 bis(phosphate(V)) tetrahydrate, H10O20P4Co3.14Cd1.86
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              459
_journal_page_last               461
_journal_paper_doi               10.1515/ncrs-2022-0068
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'Cd7.46 Co12.54 H40 O80 P16'
_chemical_formula_weight         3393.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 96.636(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.5779(6)
_cell_length_b                   9.0747(3)
_cell_length_c                   9.4946(3)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      3.20
_cell_volume                     1504.38(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[4]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3496
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.054
_diffrn_reflns_theta_min         3.238
_exptl_absorpt_coefficient_mu    6.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,0.623
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.746
_exptl_crystal_description       needle
_exptl_crystal_F_000             1617
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.722
_exptl_transmission_factor_min   0.632
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+5.7081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1612
_reflns_number_total             1737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0068_suppl.cif
_cod_data_source_block           d11
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105723
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.736
_shelx_res_checksum              32810
_shelx_hkl_checksum              70790