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_7130145
_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 H40 Co10 Cu4 I4 N4 O31'
_chemical_formula_weight         2375.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_atom_sites_solution_hydrogens   mixed
_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                120
_cell_formula_units_Z            2
_cell_length_a                   19.6109(12)
_cell_length_b                   19.6109(12)
_cell_length_c                   31.970(4)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.2925
_cell_measurement_theta_min      2.4925
_cell_volume                     10648.0(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48672
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.482
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6055
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.741
_exptl_crystal_description       piece
_exptl_crystal_F_000             2260
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.064
_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   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1144P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4655
_reflns_number_total             6867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01833k2.cif
_cod_data_source_block           d_sq
_cod_original_cell_volume        10647.9(18)
_cod_database_code               7130145
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68728
_shelx_fab_checksum              62759