A Flexible Microporous Hydrogen-Bonded Organic Framework for Gas Sorption and Separation.
Wang, Hailong; Li, Bin; Wu, Hui; Hu, Tong-Liang; Yao, Zizhu; Zhou, Wei; Xiang, Shengchang; Chen, Banglin; Journal of the American Chemical Society 137 (2015) 9963–9970; doi:10.1021/jacs.5b05644

data_4124207
_publ_section_title
;
 A Flexible Microporous Hydrogen-Bonded Organic Framework for Gas Sorption
 and Separation.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9963
_journal_page_last               9970
_journal_paper_doi               10.1021/jacs.5b05644
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C38 H32 N20'
_chemical_formula_weight         768.84
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2015-02-24T11:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.697(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.3476(19)
_cell_length_b                   17.8692(21)
_cell_length_c                   12.2628(20)
_cell_measurement_temperature    295
_cell_volume                     2675.0(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  Rigaku_Ultima_IV
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_wavelength_wt  1.00
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        50.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        2401
_pd_phase_name                   HOF-5
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        49.90832
_pd_proc_2theta_range_min        1.90832
_pd_proc_info_datetime           2015-02-24T11:32:48
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_prof_R_factor        0.0488
_pd_proc_ls_prof_wR_expected     0.0355
_pd_proc_ls_prof_wR_factor       0.0625
_pd_proc_number_of_points        2401
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10645
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.830
_reflns_d_resolution_low         10.434
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -6
_reflns_number_total             497
_cod_data_source_file            ja5b05644_si_003.cif
_cod_data_source_block           HOF-5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (50
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (39
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124207.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4124207
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000