Designed assembly of heterometallic zeolite-like framework materials from two different supertetrahedral metal clusters
Peng, Shuang; Li, Yan; Ge, Rui; Chen, Wen-Xin; Wang, Tian-Yu; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical Communications  (2022) –; doi:10.1039/D2CC01833K

data_7130144
_publ_section_title
;
 Designed assembly of heterometallic zeolite-like framework materials from
 two different supertetrahedral metal clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01833K
_journal_year                    2022
_chemical_formula_sum            'C36 H20 Co10 Cu4 I4 N4 O31'
_chemical_formula_weight         2355.62
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-30 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.880(14)
_cell_length_b                   27.880(14)
_cell_length_c                   27.880(14)
_cell_measurement_temperature    296(2)
_cell_volume                     21671(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.197
_diffrn_reflns_theta_max         23.197
_diffrn_reflns_theta_min         1.461
_exptl_absorpt_coefficient_mu    1.721
_exptl_crystal_density_diffrn    0.722
_exptl_crystal_F_000             4440
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.652
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          1.909
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1890P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1183
_reflns_number_total             1563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01833k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        21672(33)
_cod_database_code               7130144
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91298