Ultramicroporous Metal‒Organic Framework Qc-5-Cu for Highly Selective Adsorption of CO2 from C2H4 Stream
He, Tengjiao; Xiao, Yonghou; Zhao, Qidong; Zhou, Mengxue; He, Gaohong; Industrial & Engineering Chemistry Research  (2020) –; doi:10.1021/acs.iecr.9b05665

data_1557222
_publ_section_title
;
 Ultramicroporous Metal--Organic Framework Qc-5-Cu for Highly Selective
 Adsorption of CO2 from C2H4 Stream
;
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_paper_doi               10.1021/acs.iecr.9b05665
_journal_year                    2020
_chemical_formula_sum            'C20 H12 Cu N2 O4'
_chemical_formula_weight         407.87
_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_block_doi                 10.5517/ccdc.csd.cc205rpn
_audit_creation_date             2018-04-05T10:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2018-06-29 deposited with the CCDC.	2019-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 93.491(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.6674(5)
_cell_length_b                   10.9072(12)
_cell_length_c                   14.5876(11)
_cell_measurement_temperature    295
_cell_volume                     900.07(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_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_bare
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2841
_pd_proc_2theta_range_min        3.0341
_pd_proc_info_datetime           2018-04-05T10:21:49
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0138
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0166
_pd_proc_number_of_points        3266
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09172
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.072
_reflns_d_resolution_low         8.730
_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             766
_cod_data_source_file            ie9b05665_si_001.cif
_cod_data_source_block           '[Cu(Qc)2]'
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (38 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (24 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        900.06(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557222
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000