Highly porous metal-organic framework sustained with 12-connected nanoscopic octahedra.
Lu, Weigang; Yuan, Daqiang; Makal, Trevor A.; Wei, Zhangwen; Li, Jian-Rong; Zhou, Hong-Cai; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1708–1714; doi:10.1039/c2dt32479b

data_7022368
_publ_section_title
;
 Highly porous metal-organic framework sustained with 12-connected
 nanoscopic octahedra.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1708
_journal_page_last               1714
_journal_paper_doi               10.1039/c2dt32479b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C36 H24 Cu2 N2 O12'
_chemical_formula_sum            'C36 H24 Cu2 N2 O12'
_chemical_formula_weight         803.65
_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            24
_cell_length_a                   40.026(6)
_cell_length_b                   40.026(6)
_cell_length_c                   40.026(6)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      11.7235
_cell_measurement_theta_min      2.1785
_cell_volume                     64125(17)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         15ID-B
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.2448
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75012
_diffrn_reflns_theta_full        13.06
_diffrn_reflns_theta_max         13.06
_diffrn_reflns_theta_min         0.50
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1254
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3149
_refine_ls_wR_factor_ref         0.3269
_reflns_number_gt                1547
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32479b.txt
_cod_data_source_block           PCN-82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        64123(16)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7022368