Large H2 storage capacity of a new polyhedron-based metal-organic framework with high thermal and hygroscopic stability.
Hong, Seunghee; Oh, Minhak; Park, Mira; Yoon, Ji Woong; Chang, Jong-San; Lah, Myoung Soo; Chemical communications (Cambridge, England) 34 (2009) 5397–5399; doi:10.1039/b909250a

data_7104710
_publ_section_title
;
 Large H2 storage capacity of a new polyhedron-based metal-organic
 framework with high thermal and hygroscopic stability.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5397
_journal_page_last               5399
_journal_paper_doi               10.1039/b909250a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C12 H6 Cu1 O5'
_chemical_formula_sum            'C288 H144 Cu24 O120'
_chemical_formula_weight         7048.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.833(3)
_cell_length_b                   42.833(3)
_cell_length_c                   42.833(3)
_cell_measurement_reflns_used    12703
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.33
_cell_volume                     78583(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -50
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_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            95044
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_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    0.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
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_exptl_crystal_size_max          0.35
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.488
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_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1228
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+465.1444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                2860
_reflns_number_total             3375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909250a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7104710