#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:37:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022368
loop_
_publ_author_name
'Lu, Weigang'
'Yuan, Daqiang'
'Makal, Trevor A.'
'Wei, Zhangwen'
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.0000 0.17280(3) 0.0692(8) Uani 1 8 d S
Cu2 Cu 0.0000 0.0000 0.23844(4) 0.0820(8) Uani 1 8 d S
O1 O -0.04871(11) 0.0000 0.17679(10) 0.0846(14) Uani 1 2 d S
O2 O -0.04844(13) 0.0000 0.23417(11) 0.1063(17) Uani 1 2 d S
O3 O 0.0000 0.0000 0.11905(18) 0.085(2) Uani 1 8 d S
O4 O 0.0000 0.0000 0.2927(2) 0.112(3) Uani 1 8 d S
O5 O -0.2065(6) 0.0557(6) 0.2472(7) 0.313(17) Uiso 0.25 1 d PD
C10 C -0.1838(6) 0.0549(6) 0.2717(7) 0.376 Uiso 0.25 1 d PRD
H10A H -0.1923 0.0669 0.2912 0.470 Uiso 0.25 1 calc PR
H10B H -0.1631 0.0655 0.2639 0.470 Uiso 0.25 1 calc PR
H10C H -0.1792 0.0316 0.2778 0.470 Uiso 0.25 1 calc PR
N1 N -0.2008(3) 0.0000 0.2008(3) 0.181(5) Uani 1 4 d SDU
C1 C -0.06146(18) 0.0000 0.2045(2) 0.103(2) Uani 1 2 d S
C2 C -0.1001(2) 0.0000 0.2048(2) 0.120(3) Uani 1 2 d SU
C3 C -0.1155(2) 0.0000 0.1750(2) 0.121(3) Uani 1 2 d SU
H3 H -0.1030 0.0000 0.1548 0.145 Uiso 1 2 calc SR
C4 C -0.1514(2) 0.0000 0.1744(2) 0.117(3) Uani 1 2 d SU
C5 C -0.1654(3) 0.0000 0.2052(3) 0.141(3) Uani 1 2 d SU
C6 C -0.1490(3) 0.0000 0.2355(3) 0.176(5) Uani 1 2 d SU
H6 H -0.1608 0.0000 0.2561 0.211 Uiso 1 2 calc SR
C7 C -0.1167(3) 0.0000 0.2344(3) 0.144(4) Uani 1 2 d SU
H7 H -0.1044 0.0000 0.2546 0.172 Uiso 1 2 calc SR
C8 C -0.2278(3) 0.0000 0.2278(3) 0.176(5) Uani 1 4 d SDU
C9 C -0.2270(3) 0.0288(4) 0.2480(3) 0.189(8) Uani 0.50 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 170.6(3) 4 2
O1 Cu1 O1 89.61(2) 4 3
O1 Cu1 O1 89.61(2) 2 3
O1 Cu1 O1 89.62(2) 4 .
O1 Cu1 O1 89.62(2) 2 .
O1 Cu1 O1 170.6(3) 3 .
O1 Cu1 O3 94.68(13) 4 .
O1 Cu1 O3 94.68(13) 2 .
O1 Cu1 O3 94.68(13) 3 .
O1 Cu1 O3 94.68(13) . .
O1 Cu1 Cu2 85.32(13) 4 .
O1 Cu1 Cu2 85.32(13) 2 .
O1 Cu1 Cu2 85.32(13) 3 .
O1 Cu1 Cu2 85.32(13) . .
O3 Cu1 Cu2 180.0 . .
O2 Cu2 O2 169.9(3) 2 4
O2 Cu2 O2 89.56(2) 2 .
O2 Cu2 O2 89.56(2) 4 .
O2 Cu2 O2 89.55(2) 2 3
O2 Cu2 O2 89.55(2) 4 3
O2 Cu2 O2 169.9(3) . 3
O2 Cu2 O4 95.04(13) 2 .
O2 Cu2 O4 95.04(13) 4 .
O2 Cu2 O4 95.04(13) . .
O2 Cu2 O4 95.04(13) 3 .
O2 Cu2 Cu1 84.96(13) 2 .
O2 Cu2 Cu1 84.96(13) 4 .
O2 Cu2 Cu1 84.96(13) . .
O2 Cu2 Cu1 84.96(13) 3 .
O4 Cu2 Cu1 180.0 . .
C1 O1 Cu1 119.4(5) . .
C1 O2 Cu2 118.8(5) . .
C10 O5 C9 112.0(6) . .
C5 N1 C5 104.0(14) 119 .
C5 N1 C8 128.0(7) 119 .
C5 N1 C8 128.0(7) . .
O1 C1 O2 131.6(7) . .
O1 C1 C2 115.0(7) . .
O2 C1 C2 113.4(7) . .
C3 C2 C7 123.3(10) . .
C3 C2 C1 117.0(8) . .
C7 C2 C1 119.8(9) . .
C2 C3 C4 118.3(8) . .
C4 C4 C5 110.6(6) 119 .
C4 C4 C3 135.9(5) 119 .
C5 C4 C3 113.4(8) . .
C4 C5 C6 127.3(11) . .
C4 C5 N1 107.3(11) . .
C6 C5 N1 125.4(11) . .
C7 C6 C5 116.3(13) . .
C6 C7 C2 121.4(12) . .
C9 C8 C9 109.8(13) . 105
C9 C8 C9 134.2(17) . 24
C9 C8 C9 50.1(10) 105 24
C9 C8 C9 50.1(10) . 119
C9 C8 C9 134.2(17) 105 119
C9 C8 C9 109.8(13) 24 119
C9 C8 N1 112.9(9) . .
C9 C8 N1 112.9(9) 105 .
C9 C8 N1 112.9(9) 24 .
C9 C8 N1 112.9(9) 119 .
C9 C9 O5 114.3(6) 119 .
C9 C9 C8 65.0(5) 119 .
O5 C9 C8 130.6(17) . .
C9 C9 C9 89.996(6) 119 168_455
O5 C9 C9 116.5(14) . 168_455
C8 C9 C9 112.9(9) . 168_455
C9 C9 C9 49.9(7) 119 57_455
O5 C9 C9 127.3(10) . 57_455
C8 C9 C9 91.4(10) . 57_455
C9 C9 C9 40.1(7) 168_455 57_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.956(4) 4
Cu1 O1 1.956(4) 2
Cu1 O1 1.956(4) 3
Cu1 O1 1.956(4) .
Cu1 O3 2.151(7) .
Cu1 Cu2 2.627(2) .
Cu2 O2 1.946(5) 2
Cu2 O2 1.946(5) 4
Cu2 O2 1.946(5) .
Cu2 O2 1.946(5) 3
Cu2 O4 2.173(9) .
O1 C1 1.222(8) .
O2 C1 1.296(8) .
O5 C10 1.3355 .
O5 C9 1.354(18) .
N1 C5 1.429(12) 119
N1 C5 1.430(12) .
N1 C8 1.528(15) .
C1 C2 1.545(11) .
C2 C3 1.343(11) .
C2 C7 1.359(11) .
C3 C4 1.439(11) .
C4 C4 1.301(17) 119
C4 C5 1.353(11) .
C5 C6 1.378(14) .
C6 C7 1.294(14) .
C8 C9 1.410(14) .
C8 C9 1.410(14) 105
C8 C9 1.410(14) 24
C8 C9 1.410(14) 119
C9 C9 1.19(3) 119
C9 C9 1.415(17) 168_455
C9 C9 1.85(2) 57_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.004 -0.002 45868 14233 ' '
