A Large-Surface-Area Boracite-Network-Topology Porous MOF Constructed from a Conjugated Ligand Exhibiting a High Hydrogen Uptake Capacity
Xi-Sen Wang; Shengqian Ma; Daqiang Yuan; Ji Woong Yoon; Young Kyu Hwang; Jong-San Chang; Xiaoping Wang; Mads Ry Jørgensen; Yu-Sheng Chen; Hong-Cai Zhou; Inorganic Chemistry 48 (2009) 7519–7521; doi:10.1021/ic901073w

data_4302975
_publ_section_title
;
A Large-Surface-Area Boracite-Network-Topology Porous MOF Constructed from
a Conjugated Ligand Exhibiting a High Hydrogen Uptake Capacity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7519
_journal_page_last               7521
_journal_paper_doi               10.1021/ic901073w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Cu3 (C42H9O6)2 (H2O)3'
_chemical_formula_sum            'C42 H24 Cu3 O15'
_chemical_formula_weight         959.26
_chemical_melting_point          ?
_chemical_name_common            PCN-20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           209
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.230(9)
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_cell_length_c                   37.230(9)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      20(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.44280
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_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            69765
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_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7728
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.278
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          4.358
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+44.6036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2131
_reflns_number_total             1545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901073w_si_002.cif
_cod_data_source_block           d:\1578_f~1\f432
_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.

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        51605(21)
_cod_database_code               4302975