Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure
Usman, Mohammad; Smith, Mark D.; Kocevski, Vancho; Besmann, Theodore; zur Loye, Hans-Conrad; CrystEngComm 22 (2020) 1112–1119; doi:10.1039/C9CE01662G

data_7239740
_publ_section_title
;
 Complex cobalt silicates and germanates crystallizing in a porous
 three-dimensional framework structure
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1112
_journal_page_last               1119
_journal_paper_doi               10.1039/C9CE01662G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'Co0.69 Cs1.29 Ge1.81 O5'
_chemical_formula_sum            'Co0.69 Cs1.29 Ge1.81 O5'
_chemical_formula_weight         423.02
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-22 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4239(14)
_cell_length_b                   7.4239(14)
_cell_length_c                   13.169(3)
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      30.480
_cell_measurement_theta_min      3.094
_cell_volume                     725.8(3)
_computing_cell_refinement       'SAINT Version 8.38a (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT Version 8.38a (Bruker, 2016)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22000
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.338
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.1503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    3.871
_exptl_crystal_description       irregular
_exptl_crystal_F_000             749
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
; 
 Flack x determined using 502 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.046(7)
_refine_ls_extinction_coef       0.0066(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0217
_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^)+(0.0301P)^2^+0.9158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1086
_reflns_number_total             1118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01662g2.cif
_cod_data_source_block           mus1113d
_cod_depositor_comments
;Adding full bibliography for 7239740--7239743.cif.

 Adding full bibliography for 7239740--7239743.cif.
;
_cod_database_code               7239740
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.309
_shelx_res_checksum              65569