Selective Sorption of Light Hydrocarbons on a Family of Metal-Organic Frameworks with Different Imidazolate Pillars.
Fu, Hong-Ru; Zhang, Jian; Inorganic chemistry 55 (2016) 3928–3932; doi:10.1021/acs.inorgchem.6b00136

data_4347415
_publ_section_title
;
 Selective Sorption of Light Hydrocarbons on a Family of Metal-Organic
 Frameworks with Different Imidazolate Pillars.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3928
_journal_page_last               3932
_journal_paper_doi               10.1021/acs.inorgchem.6b00136
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C18 H6 N2 O3 Zn'
_chemical_formula_weight         363.64
_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
_audit_update_record
;   
2015-12-06 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.324(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3307(5)
_cell_length_b                   29.0681(8)
_cell_length_c                   9.2803(2)
_cell_measurement_reflns_used    4133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6560
_cell_measurement_theta_min      4.7980
_cell_volume                     4378.6(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8952
_diffrn_reflns_theta_full        74.31
_diffrn_reflns_theta_max         74.31
_diffrn_reflns_theta_min         5.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.765
_exptl_crystal_colour            colorness
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1522P)^2^+3.6998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                3706
_reflns_number_total             4489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00136_si_002.cif
_cod_data_source_block           1-pim
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347415