Boosting Ethane/Ethylene Separation within Isoreticular Ultramicroporous Metal-Organic Frameworks.
Lin, Rui-Biao; Wu, Hui; Li, Libo; Tang, Xiao-Liang; Li, Zhiqiang; Gao, Junkuo; Cui, Hui; Zhou, Wei; Chen, Banglin; Journal of the American Chemical Society 140 (2018) 12940–12946; doi:10.1021/jacs.8b07563

data_4132949
_publ_section_title
;
 Boosting Ethane/Ethylene Separation within Isoreticular Ultramicroporous
 Metal-Organic Frameworks.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12940
_journal_page_last               12946
_journal_paper_doi               10.1021/jacs.8b07563
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C20.31 H12 Cu D0.62 N2 O4'
_chemical_formula_weight         412.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2018-05-03T13:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.640(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.6951(5)
_cell_length_b                   10.9729(13)
_cell_length_c                   14.5655(12)
_cell_measurement_temperature    297
_cell_volume                     908.39(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0774
_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                   Cu(Qc)2_C2D4
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2801
_pd_proc_2theta_range_min        3.0301
_pd_proc_info_datetime           2018-05-03T13:09:14
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0126
_pd_proc_ls_prof_wR_expected     0.0152
_pd_proc_ls_prof_wR_factor       0.0150
_pd_proc_number_of_points        3266
_refine_ls_goodness_of_fit_all   0.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07449
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.061
_reflns_d_resolution_low         8.758
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_total             801
_cod_data_source_file            ja8b07563_si_003.cif
_cod_data_source_block           CuQc2_0_16C2D4
_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 (44 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 (29 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        908.39(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132949
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000