#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100002.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_8100002
loop_
_publ_author_name
'Hu, Mao-Lin'
'Shi, Qian'
'Xiao, Hong-Ping'
'Chen, Fan'
_publ_section_title
;
Crystal structure of 1,10-phenanthrolinecopper(II) bis(dihydrogen-
1,3,5-benzenetricarboxylate), Cu(C₁₂H₈N₂)(C₉H₅O₆)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_page_last               18
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C30 H18 Cu N2 O12'
_chemical_formula_sum            'C30 H18 Cu N2 O12'
_chemical_formula_weight         662.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9829(8)
_cell_length_b                   15.6045(12)
_cell_length_c                   16.9665(14)
_cell_measurement_temperature    273(2)
_cell_volume                     2622.4(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.677
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.092676(18) 0.2500 0.02614(14) Uani 1 4 e d S . .
O1 O 0.11597(12) 0.18210(8) 0.31241(8) 0.0312(3) Uani 1 8 f d . . .
O2 O -0.06221(13) 0.14926(9) 0.36936(8) 0.0363(3) Uani 1 8 f d . . .
O3 O -0.21490(15) 0.33521(11) 0.56389(11) 0.0541(5) Uani 1 8 f d . . .
H3 H -0.2697 0.3502 0.5934 0.081 Uiso 1 8 f calc R . .
O4 O -0.08883(17) 0.43668(11) 0.62767(10) 0.0552(5) Uani 1 8 f d . . .
O5 O 0.35073(14) 0.49709(10) 0.53051(9) 0.0472(4) Uani 1 8 f d . . .
O6 O 0.42263(15) 0.41586(11) 0.43588(10) 0.0491(4) Uani 1 8 f d . . .
H6 H 0.4880 0.4480 0.4433 0.074 Uiso 1 8 f calc R . .
N1 N 0.13168(15) -0.00244(10) 0.26981(9) 0.0283(3) Uani 1 8 f d . . .
C1 C 0.26490(19) 0.00070(13) 0.28838(12) 0.0362(4) Uani 1 8 f d . . .
H1 H 0.3071 0.0538 0.2945 0.043 Uiso 1 8 f calc R . .
C2 C 0.3431(2) -0.07325(16) 0.29900(14) 0.0460(5) Uani 1 8 f d . . .
H2 H 0.4361 -0.0692 0.3123 0.055 Uiso 1 8 f calc R . .
C3 C 0.2829(2) -0.15186(15) 0.28975(14) 0.0489(6) Uani 1 8 f d . . .
H3A H 0.3347 -0.2014 0.2968 0.059 Uiso 1 8 f calc R . .
C4 C 0.1426(2) -0.15745(13) 0.26966(12) 0.0391(5) Uani 1 8 f d . . .
C5 C 0.07205(19) -0.08023(11) 0.26035(10) 0.0287(4) Uani 1 8 f d . . .
C6 C 0.0682(3) -0.23589(14) 0.25907(14) 0.0536(6) Uani 1 8 f d . . .
H6A H 0.1141 -0.2878 0.2647 0.064 Uiso 1 8 f calc R . .
C7 C 0.04030(17) 0.19469(11) 0.36556(11) 0.0276(4) Uani 1 8 f d . . .
C8 C 0.07066(18) 0.26788(11) 0.42258(10) 0.0280(4) Uani 1 8 f d . . .
C9 C 0.18727(18) 0.31661(12) 0.42360(11) 0.0290(4) Uani 1 8 f d . . .
H9 H 0.2507 0.3031 0.3898 0.035 Uiso 1 8 f calc R . .
C10 C 0.20875(18) 0.38586(12) 0.47547(11) 0.0297(4) Uani 1 8 f d . . .
C11 C 0.1130(2) 0.40701(12) 0.52501(12) 0.0322(4) Uani 1 8 f d . . .
H11 H 0.1268 0.4542 0.5586 0.039 Uiso 1 8 f calc R . .
C12 C -0.00276(19) 0.35825(12) 0.52462(11) 0.0316(4) Uani 1 8 f d . . .
C13 C -0.02331(18) 0.28838(12) 0.47367(11) 0.0315(4) Uani 1 8 f d . . .
H13 H -0.1005 0.2551 0.4737 0.038 Uiso 1 8 f calc R . .
C14 C 0.33471(19) 0.43770(13) 0.48169(11) 0.0331(4) Uani 1 8 f d . . .
C15 C -0.1048(2) 0.38201(13) 0.57826(12) 0.0365(4) Uani 1 8 f 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 N1 1.9834(15) 2 ?
Cu1 N1 1.9834(15) . ?
Cu1 O1 2.0257(12) . ?
Cu1 O1 2.0258(12) 2 ?
Cu1 O2 2.3621(13) . ?
Cu1 O2 2.3621(13) 2 ?
Cu1 C7 2.5187(18) 2 ?
O1 C7 1.262(2) . ?
O2 C7 1.253(2) . ?
O3 C15 1.317(2) . ?
O3 H3 0.8200 . ?
O4 C15 1.193(3) . ?
O5 C14 1.240(2) . ?
O6 C14 1.289(2) . ?
O6 H6 0.8200 . ?
N1 C1 1.329(2) . ?
N1 C5 1.353(2) . ?
C1 C2 1.393(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(3) . ?
C4 C6 1.431(3) . ?
C5 C5 1.438(4) 2 ?
C6 C6 1.357(5) 2 ?
C6 H6A 0.9300 . ?
C7 C8 1.503(2) . ?
C8 C9 1.389(3) . ?
C8 C13 1.392(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C14 1.488(2) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(3) . ?
C12 C15 1.495(3) . ?
C13 H13 0.9300 . ?
