Heteroepitaxially Grown Zeolitic Imidazolate Framework Membranes with Unprecedented Propylene/Propane Separation Performances.
Kwon, Hyuk Taek; Jeong, Hae-Kwon; Lee, Albert S.; An, He Seong; Lee, Jong Suk; Journal of the American Chemical Society 137 (2015) 12304–12311; doi:10.1021/jacs.5b06730

data_4124528
_publ_section_title
;
 Heteroepitaxially Grown Zeolitic Imidazolate Framework Membranes with
 Unprecedented Propylene/Propane Separation Performances.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12304
_journal_page_last               12311
_journal_paper_doi               10.1021/jacs.5b06730
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C4 H4 Co N O2'
_chemical_formula_weight         157.01
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            36
_cell_length_a                   16.9077(7)
_cell_length_b                   16.9077(7)
_cell_length_c                   16.9077(7)
_cell_measurement_temperature    110(2)
_cell_volume                     4833.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.410
_diffrn_reflns_theta_min         1.703
_exptl_absorpt_coefficient_mu    3.086
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 445 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.829
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                1138
_reflns_number_total             1383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06730_si_003.cif
_cod_data_source_block           zif67_sq
_cod_depositor_comments
'Adding full bibliography for 4124527--4124528.cif.'
_cod_original_cell_volume        4833.4(6)
_cod_database_code               4124528
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.527