A microporous MOF with open metal sites and Lewis basic sites for selective CO2 capture
Qian, Jinjie; Li, Qipeng; Liang, Linfeng; Li, Ting-Ting; Hu, Yue; Huang, Shaoming; Dalton Trans.  (2017) –; doi:10.1039/C7DT03255B

data_7044387
_publ_section_title
;
 A microporous MOF with open metal sites and Lewis basic sites for
 selective CO2 capture
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03255B
_journal_year                    2017
_chemical_formula_sum            'C10.5 H6.5 In0.5 N O2.67'
_chemical_formula_weight         246.74
_chemical_name_systematic        InOF-15
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   15.1951(11)
_cell_length_b                   15.1951(11)
_cell_length_c                   23.091(2)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.87
_cell_volume                     4617.2(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27530
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Inorg. Chem., 2015, 54, 8375-8379'
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'light yellow'
_exptl_crystal_F_000             1468
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                3104
_reflns_number_total             3912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03255b2.cif
_cod_data_source_block           InOF-15
_cod_original_cell_volume        4617.2(7)
_cod_original_sg_symbol_H-M      P63/m
_cod_original_formula_sum        'C10.50 H6.50 In0.50 N O2.67'
_cod_database_code               7044387