Exceptionally Robust In-Based Metal-Organic Framework for Highly Efficient Carbon Dioxide Capture and Conversion.
Liu, Lin; Wang, Shi-Ming; Han, Zheng-Bo; Ding, Meili; Yuan, Da-Qiang; Jiang, Hai-Long; Inorganic chemistry 55 (2016) 3558–3565; doi:10.1021/acs.inorgchem.6b00050

data_4347351
_publ_section_title
;
 Exceptionally Robust In-Based Metal-Organic Framework for Highly
 Efficient Carbon Dioxide Capture and Conversion.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3558
_journal_page_last               3565
_journal_paper_doi               10.1021/acs.inorgchem.6b00050
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C20.4 H10.8 In2 N1.2 O13.4'
_chemical_formula_weight         716.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4979(9)
_cell_length_b                   13.4644(7)
_cell_length_c                   32.4682(18)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.913
_cell_volume                     6775.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            116573
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.749
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2774
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+74.8767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6586
_reflns_number_total             8409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00050_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C20.40 H10.80 In2 N1.20 O13.40'
_cod_database_code               4347351
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              45601
_shelx_hkl_checksum              95718