New type composite MOFs based on high-valent Sb(V)-based units and cuprous-halide clusters
Lin, Li-Dan; Li, Zhong; Liu, Jin-Hua; Sun, Yan-Qiong; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical Communications  (2019) –; doi:10.1039/C9CC08443F

data_7124537
_publ_section_title
;
 New type composite MOFs based on high-valent Sb(V)-based units and
 cuprous-halide clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08443F
_journal_year                    2019
_chemical_formula_sum            'C18 H20 Cu2 I2 N2 O6 Sb'
_chemical_formula_weight         862.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   16.995(2)
_cell_length_b                   44.439(6)
_cell_length_c                   54.864(8)
_cell_measurement_reflns_used    7595
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.36
_cell_volume                     41436(10)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.576
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.576
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            27957
_diffrn_reflns_point_group_measured_fraction_full 0.576
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.945
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             12960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0983
_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^)+(0.2200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.2976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3497
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08443f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7124537
_shelxl_version_number           2014-3
_shelx_res_checksum              78537