A Mesoporous Metal-Organic Framework with Permanent Porosity
Xi-Sen Wang; Shengqian Ma; Daofeng Sun; Sean Parkin; Hong-Cai Zhou; Journal of the American Chemical Society 128 (2006) 16474–16475; doi:10.1021/ja066616r

data_4111295
_publ_section_title
;
 A Mesoporous Metal-Organic Framework with Permanent Porosity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16474
_journal_page_last               16475
_journal_paper_doi               10.1021/ja066616r
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'Cu2 (C32 H20 N8 O8) 2(H2 O)'
_chemical_formula_sum            'C32 H20 Cu2 N8 O10'
_chemical_formula_weight         803.64
_chemical_name_common            mesoMOF-1
_chemical_name_systematic
; 
 mesoMOF-1
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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            24
_cell_length_a                   49.6188(8)
_cell_length_b                   49.6188(8)
_cell_length_c                   49.6188(8)
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      2.5
_cell_volume                     122163(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      240(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2905
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            83327
_diffrn_reflns_theta_full        37.44
_diffrn_reflns_theta_max         37.44
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    0.262
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0912
_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^)+(0.1561P)^2^+347.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                2445
_reflns_number_total             2782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066616rsi20060913_115236.cif
_cod_data_source_block           x06035sq
_cod_depositor_comments
;
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_sg_symbol_H-M      'F m -3 m'
_cod_database_code               4111295