An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2.
Foo, Maw Lin; Matsuda, Ryotaro; Hijikata, Yuh; Krishna, Rajamani; Sato, Hiroshi; Horike, Satoshi; Hori, Akihiro; Duan, Jingui; Sato, Yohei; Kubota, Yoshiki; Takata, Masaki; Kitagawa, Susumu; Journal of the American Chemical Society 138 (2016) 3022–3030; doi:10.1021/jacs.5b10491

data_4129801
_publ_section_title
;
 An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination
 Polymer for Selective Adsorption of CO2 over C2H2.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3022
_journal_page_last               3030
_journal_paper_doi               10.1021/jacs.5b10491
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C20 H14 Mn N2 O4'
_chemical_formula_weight         401.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-12-31
_cell_angle_alpha                92.238(7)
_cell_angle_beta                 98.521(5)
_cell_angle_gamma                121.811(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0354(7)
_cell_length_b                   10.8657(8)
_cell_length_c                   10.8045(9)
_cell_measurement_temperature    298
_cell_volume                     980.45(14)
_diffrn_ambient_temperature      298
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_source                   synchrotron
_exptl_crystal_colour            white
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_min        2.500
_pd_meas_number_of_points        6751
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        30.000
_pd_proc_2theta_range_min        3
_pd_proc_ls_background_function
;
at first background curve was provided by ;
the combination of split-PearsonVII function, and the parameters of the ;
function were refined to fit to the experimental data.
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     split-PearsonVII
_pd_proc_ls_prof_R_factor        0.0266
_pd_proc_ls_prof_wR_expected     0.0293
_pd_proc_ls_prof_wR_factor       0.0364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja5b10491_si_002.cif
_cod_data_source_block           PCP2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        980.5
_cod_database_code               4129801
_refine_ls_weighting_sheme       1/[Y~i~]