Bottleneck Effect of N,N-Dimethylformamide in InOF-1: Increasing CO2 Capture in Porous Coordination Polymers.
Sánchez-González, Elí; González-Zamora, Eduardo; Martínez-Otero, Diego; Jancik, Vojtech; Ibarra, Ilich A.; Inorganic chemistry 56 (2017) 5863–5872; doi:10.1021/acs.inorgchem.7b00519

data_4345886
_publ_section_title
;
 Bottleneck Effect of N,N-Dimethylformamide in InOF-1: Increasing CO2
 Capture in Porous Coordination Polymers.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5863
_journal_page_last               5872
_journal_paper_doi               10.1021/acs.inorgchem.7b00519
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C8 H4 In N O5, C3 H7 O'
_chemical_formula_sum            'C11 H11 In N O6'
_chemical_formula_weight         368.03
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   15.4702(8)
_cell_length_c                   12.3125(6)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.63
_cell_volume                     2946.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.994
_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       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'Incoatec IuS'
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5, Sheldrick'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.060
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_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0325P)^2^+1.9796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0496
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1802
_reflns_number_total             1842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00519_si_002.cif
_cod_data_source_block           As-synthesized_InOF-1
_cod_database_code               4345886
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.909
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              58438
_shelx_hkl_checksum              28271
_shelx_fab_checksum              63471