Robust Metal-Organic Framework Enforced by Triple-Framework Interpenetration Exhibiting High H2 Storage Density
Ming Xue; Shengqian Ma; Zhao Jin; Roxanna M. Schaffino; Guang-Shan Zhu; Emil B. Lobkovsky; Shi-Lun Qiu; Banglin Chen; Inorganic Chemistry 47 (2008) 6825–6828; doi:10.1021/ic800854y

data_4305936
_publ_section_title
;
Robust Metal-Organic Framework Enforced by Triple-Framework
Interpenetration Exhibiting High H2 Storage Density
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6825
_journal_page_last               6828
_journal_paper_doi               10.1021/ic800854y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C35 H27 N7 O9 Zn2'
_chemical_formula_sum            'C35 H27 N7 O9 Zn2'
_chemical_formula_weight         820.38
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
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_symmetry_space_group_name_Hall  'P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.26(3)
_cell_angle_beta                 107.06(3)
_cell_angle_gamma                90.65(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9273(16)
_cell_length_b                   10.556(2)
_cell_length_c                   13.155(3)
_cell_measurement_temperature    293(2)
_cell_volume                     999.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SANIT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
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_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.293
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         4282
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          2.249
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+4.7380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3858
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_cod_data_source_file            ic800854y-file001_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        999.1(3)
_cod_database_code               4305936