#------------------------------------------------------------------------------
#$Date: 2018-06-07 08:00:31 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100111.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_8100111
loop_
_publ_author_name
'Yuan, Ji-Xin'
'Xiao, Hong-Ping'
'Hu, Mao-Lin'
_publ_section_title
;
Crystal structure of μ-benzene-1,2,4,5-tetracarboxylato-bis
[bis(1,10-phenanthroline)copper(II)] benzene-1,2,4,5-tetracarboxylic 
acid solvate, [Cu(C₁₂H₈N₂)₂]₂(C₁₀H₂O₈) · C₁₀H₆O₈
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              224
_journal_page_last               226
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C58 H34 Cu2 N8 O8, C10 H6 O8'
_chemical_formula_sum            'C68 H40 Cu2 N8 O16'
_chemical_formula_weight         1352.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                97.987(2)
_cell_angle_beta                 99.868(2)
_cell_angle_gamma                93.625(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4267(9)
_cell_length_b                   10.6931(10)
_cell_length_c                   12.6461(11)
_cell_measurement_temperature    298(2)
_cell_volume                     1370.1(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.639
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8100111
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36553(6) 0.72902(6) 0.21643(5) 0.0249(2) Uani 1 2 i d . . .
O1 O 0.2193(3) 0.8355(3) 0.1858(3) 0.0312(9) Uani 1 2 i d . . .
O2 O 0.3019(4) 0.8429(5) 0.0376(3) 0.0504(12) Uani 1 2 i d . . .
O3 O -0.0208(4) 0.9595(3) 0.2830(3) 0.0359(9) Uani 1 2 i d . . .
O4 O -0.0704(4) 0.7747(3) 0.1731(3) 0.0382(10) Uani 1 2 i d . . .
O5 O 1.0052(4) 0.8127(4) 0.4269(4) 0.0507(12) Uani 1 2 i d . . .
H5 H 0.9826 0.8609 0.3835 0.076 Uiso 1 2 i calc R . .
O6 O 0.7962(4) 0.7328(4) 0.3852(4) 0.0484(11) Uani 1 2 i d . . .
O7 O 0.9596(4) 0.8083(4) 0.6457(4) 0.0460(11) Uani 1 2 i d . . .
H7 H 0.9887 0.8777 0.6806 0.069 Uiso 1 2 i calc R . .
O8 O 1.1350(4) 0.7375(4) 0.7373(4) 0.0509(12) Uani 1 2 i d . . .
N1 N 0.2513(4) 0.5671(4) 0.1635(4) 0.0286(10) Uani 1 2 i d . . .
N2 N 0.5051(4) 0.6138(4) 0.1704(3) 0.0252(9) Uani 1 2 i d . . .
N3 N 0.5002(4) 0.8707(4) 0.2850(4) 0.0292(10) Uani 1 2 i d . . .
N4 N 0.3946(5) 0.6974(4) 0.3889(4) 0.0347(11) Uani 1 2 i d . . .
C1 C 0.1236(5) 0.5485(5) 0.1597(5) 0.0359(13) Uani 1 2 i d . . .
H1 H 0.0763 0.6177 0.1747 0.043 Uiso 1 2 i calc R . .
C2 C 0.0588(6) 0.4271(6) 0.1338(5) 0.0429(15) Uani 1 2 i d . . .
H2 H -0.0309 0.4164 0.1314 0.052 Uiso 1 2 i calc R . .
C3 C 0.1258(6) 0.3240(6) 0.1118(5) 0.0386(14) Uani 1 2 i d . . .
H3 H 0.0826 0.2430 0.0964 0.046 Uiso 1 2 i calc R . .
C4 C 0.2594(5) 0.3412(5) 0.1125(4) 0.0313(12) Uani 1 2 i d . . .
C5 C 0.3395(6) 0.2416(5) 0.0863(4) 0.0337(13) Uani 1 2 i d . . .
H5A H 0.3020 0.1584 0.0695 0.040 Uiso 1 2 i calc R . .
C6 C 0.4674(6) 0.2650(5) 0.0852(4) 0.0325(13) Uani 1 2 i d . . .
H6 H 0.5163 0.1982 0.0667 0.039 Uiso 1 2 i calc R . .
C7 C 0.5294(5) 0.3917(5) 0.1122(4) 0.0257(11) Uani 1 2 i d . . .
C8 C 0.6620(5) 0.4239(5) 0.1114(5) 0.0339(13) Uani 1 2 i d . . .
H8 H 0.7158 0.3614 0.0928 0.041 Uiso 1 2 i calc R . .
C9 C 0.7104(5) 0.5471(5) 0.1381(4) 0.0320(13) Uani 1 2 i d . . .
H9 H 0.7975 0.5694 0.1360 0.038 Uiso 1 2 i calc R . .
C10 C 0.6305(5) 0.6410(5) 0.1688(4) 0.0271(11) Uani 1 2 i d . . .
H10 H 0.6664 0.7246 0.1887 0.033 Uiso 1 2 i calc R . .
C11 C 0.4551(5) 0.4912(5) 0.1410(4) 0.0229(11) Uani 1 2 i d . . .
C12 C 0.3186(5) 0.4656(5) 0.1398(4) 0.0247(11) Uani 1 2 i d . . .
C13 C 0.3421(7) 0.6134(7) 0.4383(6) 0.0499(17) Uani 1 2 i d . . .
H13 H 0.2715 0.5588 0.3997 0.060 Uiso 1 2 i calc R . .
C14 C 0.3884(8) 0.6020(7) 0.5484(6) 0.058(2) Uani 1 2 i d . . .
H14 H 0.3501 0.5405 0.5813 0.070 Uiso 1 2 i calc R . .
C15 C 0.4903(8) 0.6835(8) 0.6042(6) 0.058(2) Uani 1 2 i d . . .
H15 H 0.5216 0.6777 0.6767 0.069 Uiso 1 2 i calc R . .
C16 C 0.5491(6) 0.7754(6) 0.5560(5) 0.0458(16) Uani 1 2 i d . . .
C17 C 0.6515(7) 0.8671(7) 0.6100(5) 0.056(2) Uani 1 2 i d . . .
H17 H 0.6855 0.8659 0.6828 0.067 Uiso 1 2 i calc R . .
C18 C 0.7011(7) 0.9562(7) 0.5592(6) 0.0519(18) Uani 1 2 i d . . .
H18 H 0.7680 1.0155 0.5974 0.062 Uiso 1 2 i calc R . .
C19 C 0.6524(5) 0.9606(6) 0.4476(5) 0.0380(14) Uani 1 2 i d . . .
C20 C 0.7021(6) 1.0470(6) 0.3894(6) 0.0501(18) Uani 1 2 i d . . .
H20 H 0.7709 1.1062 0.4238 0.060 Uiso 1 2 i calc R . .
C21 C 0.6516(6) 1.0466(6) 0.2821(6) 0.0464(16) Uani 1 2 i d . . .
H21 H 0.6849 1.1053 0.2437 0.056 Uiso 1 2 i calc R . .
C22 C 0.5495(6) 0.9569(5) 0.2317(5) 0.0394(14) Uani 1 2 i d . . .
H22 H 0.5143 0.9565 0.1589 0.047 Uiso 1 2 i calc R . .
C23 C 0.5501(5) 0.8725(5) 0.3911(5) 0.0314(13) Uani 1 2 i d . . .
C24 C 0.4962(5) 0.7787(5) 0.4458(5) 0.0333(13) Uani 1 2 i d . . .
C25 C 0.2173(5) 0.8651(5) 0.0928(4) 0.0282(12) Uani 1 2 i d . . .
C26 C 0.1017(5) 0.9335(5) 0.0462(4) 0.0237(11) Uani 1 2 i d . . .
C27 C -0.0081(5) 0.9499(5) 0.0966(4) 0.0241(11) Uani 1 2 i d . . .
C28 C -0.1066(5) 1.0176(5) 0.0490(4) 0.0247(11) Uani 1 2 i d . . .
H28 H -0.1785 1.0304 0.0825 0.030 Uiso 1 2 i calc R . .
C29 C -0.0329(5) 0.8876(5) 0.1912(4) 0.0254(11) Uani 1 2 i d . . .
C30 C 0.9091(6) 0.7286(5) 0.4246(4) 0.0343(13) Uani 1 2 i d . . .
C31 C 0.9546(5) 0.6129(5) 0.4693(5) 0.0318(12) Uani 1 2 i d . . .
C32 C 1.0207(5) 0.6115(5) 0.5754(4) 0.0302(12) Uani 1 2 i d . . .
C33 C 1.0649(6) 0.4993(5) 0.6039(4) 0.0332(13) Uani 1 2 i d . . .
H33 H 1.1091 0.4989 0.6742 0.040 Uiso 1 2 i calc R . .
C34 C 1.0458(6) 0.7269(5) 0.6615(5) 0.0334(13) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.977(3) . ?
Cu1 N3 1.991(4) . ?
Cu1 N1 2.002(4) . ?
Cu1 N2 2.072(4) . ?
Cu1 N4 2.226(5) . ?
O1 C25 1.257(6) . ?
O2 C25 1.230(6) . ?
O3 C29 1.282(6) . ?
O4 C29 1.223(6) . ?
O5 C30 1.296(7) . ?
O5 H5 0.8200 . ?
O6 C30 1.203(7) . ?
O7 C34 1.301(7) . ?
O7 H7 0.8200 . ?
O8 C34 1.203(7) . ?
N1 C1 1.325(7) . ?
N1 C12 1.357(6) . ?
N2 C10 1.325(6) . ?
N2 C11 1.357(6) . ?
N3 C22 1.341(7) . ?
N3 C23 1.351(7) . ?
N4 C13 1.307(8) . ?
N4 C24 1.358(7) . ?
C1 C2 1.394(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(8) . ?
C3 H3 0.9300 . ?
C4 C12 1.401(7) . ?
C4 C5 1.433(8) . ?
C5 C6 1.344(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.434(7) . ?
C6 H6 0.9300 . ?
C7 C11 1.400(7) . ?
C7 C8 1.405(8) . ?
C8 C9 1.356(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.429(7) . ?
C13 C14 1.417(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(10) . ?
C16 C24 1.414(8) . ?
C17 C18 1.345(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.424(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(9) . ?
C19 C23 1.400(8) . ?
C20 C21 1.367(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.433(8) . ?
C25 C26 1.523(7) . ?
C26 C28 1.385(7) 2_575 ?
C26 C27 1.411(7) . ?
C27 C28 1.394(7) . ?
C27 C29 1.499(7) . ?
C28 C26 1.385(7) 2_575 ?
C28 H28 0.9300 . ?
C30 C31 1.501(8) . ?
C31 C33 1.390(8) 2_766 ?
C31 C32 1.402(8) . ?
C32 C33 1.384(7) . ?
C32 C34 1.505(8) . ?
C33 C31 1.390(8) 2_766 ?
C33 H33 0.9300 . ?
