Flexible-Robust Metal-Organic Framework for Efficient Removal of Propyne from Propylene.
Li, Libo; Lin, Rui-Biao; Krishna, Rajamani; Wang, Xiaoqing; Li, Bin; Wu, Hui; Li, Jinping; Zhou, Wei; Chen, Banglin; Journal of the American Chemical Society 139 (2017) 7733–7736; doi:10.1021/jacs.7b04268

data_4126372
_publ_section_title
;
 Flexible-Robust Metal-Organic Framework for Efficient Removal of Propyne
 from Propylene.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7733
_journal_page_last               7736
_journal_paper_doi               10.1021/jacs.7b04268
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C24.19 H16 Cu D2.92 F6 N4 O6 S2'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2017-03-24T11:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.550(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   27.499(5)
_cell_length_b                   14.9307(27)
_cell_length_c                   16.565(4)
_cell_measurement_temperature    297
_cell_volume                     6368(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0775
_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                   ELM-12_C3D4
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.218
_pd_proc_2theta_range_min        2.968
_pd_proc_info_datetime           2017-03-24T11:34:18
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0101
_pd_proc_ls_prof_wR_expected     0.0097
_pd_proc_ls_prof_wR_factor       0.0121
_pd_proc_number_of_points        3266
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.22463
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.067
_reflns_d_resolution_low         12.917
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_total             2748
_cod_data_source_file            ja7b04268_si_002.cif
_cod_data_source_block           ELM-12_C3D4_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (137
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (127
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        6368.6(21)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4126372
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000