Porosity Properties of the Conformers of Sodalite-like Zeolitic Imidazolate Frameworks.
Choi, Yejin; Noh, Kyungkyou; Lee, Jisu; Kim, Jaheon; Journal of the American Chemical Society 140 (2018) 14586–14589; doi:10.1021/jacs.8b08997

data_4133210
_publ_section_title
;
 Porosity Properties of the Conformers of Sodalite-like Zeolitic
 Imidazolate Frameworks.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14586
_journal_page_last               14589
_journal_paper_doi               10.1021/jacs.8b08997
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C12 H8 N12 O8 Zn2 [+ solvent]'
_chemical_formula_sum            'C12 H8 N12 O8 Zn2'
_chemical_formula_weight         579.04
_chemical_name_common            b-ZIF-65(Zn)
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   34.502(4)
_cell_length_b                   34.502(4)
_cell_length_c                   34.502(4)
_cell_measurement_reflns_used    184479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.994
_cell_measurement_theta_min      0.716
_cell_volume                     41071(8)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Bruker SHELX-TL XP'
_computing_publication_material  'SHELX ciftab'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELX-S
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         23.994
_diffrn_reflns_theta_min         0.716
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13824
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5989
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08997_si_003.cif
_cod_data_source_block           b-ZIF-65(Zn)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        41071(14)
_cod_database_code               4133210
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              37171
_shelx_hkl_checksum              3814
_shelx_fab_checksum              69193