Selective adsorption of CO2/CH4 and CO2/N2 within a charged metal‒organic framework
Kong, Lidan; Zou, Ruyi; Bi, Wenzhu; Zhong, Ruiqin; Mu, Weijun; Liu, Jia; Han, Ray P. S.; Zou, Ruqiang; J. Mater. Chem. A 2 (2014) 17771–; doi:10.1039/C4TA01993H

data_7235770
_publ_section_title
;
 Selective adsorption of CO2/CH4 and CO2/N2 within a charged
 metal--organic framework
;
_journal_issue                   42
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              17771
_journal_paper_doi               10.1039/C4TA01993H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C48 H37 N4 O15.5 Zn3'
_chemical_formula_weight         1101.33
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2644(6)
_cell_length_b                   19.1216(7)
_cell_length_c                   26.8248(8)
_cell_measurement_temperature    293(2)
_cell_volume                     10196.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18338
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.469
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4436
_refine_diff_density_max         2.141
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1404P)^2^+31.6632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2532
_reflns_number_gt                5360
_reflns_number_total             8998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01993h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C48 H37 N4 O15.50 Zn3'
_cod_database_code               7235770