Fine Tuning and Specific Binding Sites with a Porous Hydrogen-Bonded Metal-Complex Framework for Gas Selective Separations.
Bao, Zongbi; Xie, Danyan; Chang, Ganggang; Wu, Hui; Li, Liangying; Zhou, Wei; Wang, Hailong; Zhang, Zhiguo; Xing, Huabin; Yang, Qiwei; Zaworotko, Michael J.; Ren, Qilong; Chen, Banglin; Journal of the American Chemical Society 140 (2018) 4596–4603; doi:10.1021/jacs.7b13706

data_4131997
_publ_section_title
;
 Fine Tuning and Specific Binding Sites with a Porous Hydrogen-Bonded
 Metal-Complex Framework for Gas Selective Separations.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4596
_journal_page_last               4603
_journal_paper_doi               10.1021/jacs.7b13706
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C10 H12 Cu F6 N10 O Si'
_chemical_formula_weight         493.89
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2016-10-17T12:05
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.676(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.3598(15)
_cell_length_b                   11.2335(14)
_cell_length_c                   21.3117(26)
_cell_measurement_temperature    200
_cell_volume                     3914.9(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  BT-1
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_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                   HOF21
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2504
_pd_proc_2theta_range_min        3.0004
_pd_proc_info_datetime           2016-10-17T12:05:04
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0139
_pd_proc_ls_prof_wR_expected     0.0150
_pd_proc_ls_prof_wR_factor       0.0164
_pd_proc_number_of_points        3266
_refine_ls_goodness_of_fit_all   1.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09963
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.048
_reflns_d_resolution_low         10.651
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             1784
_cod_data_source_file            ja7b13706_si_003.cif
_cod_data_source_block           HOF21BAREC2C_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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (78 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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (54 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3915.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131997
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000