A novel polyhedron-based metal-organic framework with high performance for gas uptake and light hydrocarbon separation.
Sun, Qiushi; Yao, Shuo; Liu, Bing; Liu, Xinyao; Li, Guanghua; Liu, Xiaoyang; Liu, Yunling; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5005–5010; doi:10.1039/C7DT04622G

data_7045770
_publ_section_title
;
 A novel polyhedron-based metal-organic framework with high performance
 for gas uptake and light hydrocarbon separation.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5005
_journal_page_last               5010
_journal_paper_doi               10.1039/C7DT04622G
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C58 H72 N14 O22 Zn3'
_chemical_formula_sum            'C58 H72 N14 O22 Zn3'
_chemical_formula_weight         1513.40
_chemical_melting_point          ?
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-04 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
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_cell_length_c                   31.289(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.014
_cell_measurement_theta_min      2.255
_cell_volume                     30632(7)
_computing_data_collection       'Bruker APEX II CCD'
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_computing_publication_material  'Materials Studio 7.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '9.00 cm'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44862
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9408
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1036P)^2^+24.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1960
_reflns_number_total             2556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04622g2.cif
_cod_data_source_block           JLU-Liu40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045770.cif.
;
_cod_original_cell_volume        30631(11)
_cod_database_code               7045770
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18697
_platon_squeeze_void_probe_radius 1.20