CO2 capture enhancement in InOF-1 via the bottleneck effect of confined ethanol.
Peralta, Ricardo A.; Campos-Reales-Pineda, Alberto; Pfeiffer, Heriberto; Álvarez, J Raziel; Zárate, J Antonio; Balmaseda, Jorge; González-Zamora, Eduardo; Martínez, Ana; Martínez-Otero, Diego; Jancik, Vojtech; Ibarra, Ilich A.; Chemical communications (Cambridge, England) 52 (2016) 10273–10276; doi:10.1039/c6cc04734c

data_7124807
_publ_section_title
;
 CO2 capture enhancement in InOF-1 via the bottleneck effect of confined
 ethanol.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10273
_journal_page_last               10276
_journal_paper_doi               10.1039/c6cc04734c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C8 H4 In O5, C2 H6 O'
_chemical_formula_sum            'C10 H10 In O6'
_chemical_formula_weight         341.00
_chemical_name_systematic        InOF-1.Ethanol
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-01 deposited with the CCDC.
2016-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.483(2)
_cell_length_b                   15.483(2)
_cell_length_c                   12.308(3)
_cell_measurement_reflns_used    9465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.63
_cell_volume                     2950.5(9)
_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'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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
_diffrn_reflns_number            22300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.860
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'Incoatec IuS'
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_recrystallization_method 'from synthesis'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.15(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0417P)^2^+3.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1730
_reflns_number_total             1769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04734c2.cif
_cod_data_source_block           InOF-1B
_cod_original_cell_volume        2950.5(10)
_cod_database_code               7124807
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.922
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              3316
_shelx_fab_checksum              6613