Heterometallic cluster-based indium-organic frameworks
Jinjie Qian; Feilong Jiang; Kongzhao Su; Jie Pan; Zhenzhen Xue; Linfeng Liang; Partha Pratim Bag; Maochun Hong; Chem.Commun. 50 (2014) 15224–; doi:10.1039/C4cc07611G

data_7116041
_publ_section_title
;
 Heterometallic cluster-based indium-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              15224
_journal_paper_doi               10.1039/C4cc07611G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C36 H24 Cu6 I6 In3 N6 O16'
_chemical_formula_weight         2283.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           192
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   21.9173(4)
_cell_length_b                   21.9173(4)
_cell_length_c                   28.2685(4)
_cell_measurement_temperature    173(2)
_cell_volume                     11760.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25786
_diffrn_reflns_theta_full        73.14
_diffrn_reflns_theta_max         73.14
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    18.407
_exptl_absorpt_correction_T_max  0.4047
_exptl_absorpt_correction_T_min  0.2161
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4196
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.598
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+55.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2853
_refine_ls_wR_factor_ref         0.3051
_reflns_number_gt                2954
_reflns_number_total             4004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07611g2.cif
_cod_data_source_block           InOF-8
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               7116041