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_7124536
_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 Cu I N2 O6 Sb'
_chemical_formula_weight         672.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.822(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.557(3)
_cell_length_b                   26.674(4)
_cell_length_c                   8.0497(12)
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.66
_cell_volume                     3546.4(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.975
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5956
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.450
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00013(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0916P)^2^+18.4356P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2344
_reflns_number_total             3146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08443f2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        3546.5(9)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7124536
_shelxl_version_number           2013-2
_shelx_res_checksum              57582