Highly Selective Sorption and Separation of CO2from a Gas Mixture of CO2and CH4at Room Temperature by a Zeolitic Organic‒Inorganic Ionic Crystal and Investigation of the Interaction with CO2
Eguchi, Ryo; Uchida, Sayaka; Mizuno, Noritaka; The Journal of Physical Chemistry C 116 (2012) 16105–; doi:10.1021/jp305890s

data_1508268
_publ_section_title
;
 Highly Selective Sorption and Separation of CO2from a Gas Mixture of
 CO2and CH4at Room Temperature by a Zeolitic Organic--Inorganic Ionic
 Crystal and Investigation of the Interaction with CO2
;
_journal_issue                   30
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              16105
_journal_paper_doi               10.1021/jp305890s
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         'C58 Cr6 K2 N6 O70 Si W12'
_chemical_formula_sum            'C58 Cr6 K2 N6 O70 Si W12'
_chemical_formula_weight         4525.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.0530(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   32.2759(4)
_cell_length_b                   25.4517(3)
_cell_length_c                   13.9332(2)
_cell_measurement_temperature    193(1)
_cell_volume                     10751.9(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      193(1)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10017
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    13.563
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8136.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.910
_refine_diff_density_min         -2.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_number_parameters     371
_refine_ls_number_reflns         10015
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0881P)^2^+546.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                8226
_reflns_number_total             10017
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp305890s_si_001.cif
_cod_data_source_block           Template_texray.inf
_cod_original_cell_volume        10751.9(3)
_cod_database_code               1508268