A metal‒organic framework with suitable pore size and dual functionalities for highly efficient post-combustion CO2 capture
Wen, Hui-Min; Liao, Caijun; Li, Libo; Alsalme, Ali; Alothman, Zeid; Krishna, Rajamani; Wu, Hui; Zhou, Wei; Hu, Jun; Chen, Banglin; Journal of Materials Chemistry A 7 (2019) 3128–; doi:10.1039/C8TA11596F

data_7237253
_publ_section_title
;
 A metal--organic framework with suitable pore size and dual
 functionalities for highly efficient post-combustion CO2 capture
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3128
_journal_paper_doi               10.1039/C8TA11596F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C26.6 H16 Cu F6 N12 O5.2 Si'
_chemical_formula_weight         792.47
_chemical_name_systematic        UTSA-120
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             2017-11-21T11:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2018-11-25 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.1068(13)
_cell_length_b                   15.1068
_cell_length_c                   7.9980(8)
_cell_measurement_temperature    300
_cell_volume                     1825.3(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_crystal_colour            Pink
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3266
_pd_phase_name                   UTSA_120_CO2
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2238
_pd_proc_2theta_range_min        2.9738
_pd_proc_info_datetime           2017-11-21T11:32:03
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0198
_pd_proc_ls_prof_wR_expected     0.0229
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_refine_ls_number_restraints     1
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_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.077
_reflns_d_resolution_low         10.682
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             249
_cod_data_source_file            c8ta11596f2.cif
_cod_data_source_block           UT120_CO2_NEWSITE_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (27 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (17 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1825.3(4)
_cod_original_formula_sum        'C26.60 H16.00 Cu F6 N12.00 O5.20 Si'
_cod_database_code               7237253
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000