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_4347416
_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            'C36 H19 N3 O6 Zn2'
_chemical_formula_weight         720.23
_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                 92.046(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1126(15)
_cell_length_b                   27.766(3)
_cell_length_c                   9.3275(6)
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3510
_cell_measurement_theta_min      2.9940
_cell_volume                     4429.1(7)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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
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_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        74.83
_diffrn_reflns_theta_max         74.83
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorness
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1455.8
_exptl_crystal_size_max          0.2
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.474
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_refine_ls_number_reflns         4404
_refine_ls_number_restraints     858
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_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3043
_refine_ls_wR_factor_ref         0.3208
_reflns_number_gt                3414
_reflns_number_total             4573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00136_si_002.cif
_cod_data_source_block           1-buim
_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/ACS/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_cell_volume        4429.1(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347416