#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100020.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_8100020
loop_
_publ_author_name
'Ma, Ai-Qing'
'Yu, Ming-Xin'
'Zhu, Long-Guan'
_publ_section_title
;
Crystal structure of (μ₂-1,4-cyclohexanedicarboxylato)(1,10-
phenanthroline)-copper(II) monohydrate, Cu(C₁₂H₈N₂)(C₈H₁₀O₄) 
· H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              63
_journal_page_last               64
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C20 H20 Cu N2 O5'
_chemical_formula_weight         431.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.780(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.965(3)
_cell_length_b                   19.797(7)
_cell_length_c                   10.440(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1813.8(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.582
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34587(6) 0.40503(2) 0.78799(5) 0.04024(18) Uani 1 4 e d . . .
O1 O 0.1305(3) 0.43991(15) 0.8920(3) 0.0624(10) Uani 1 4 e d . . .
O2 O 0.2017(3) 0.34037(13) 0.8362(3) 0.0527(8) Uani 1 4 e d . . .
O3 O -0.4564(3) 0.30843(16) 0.7836(3) 0.0604(9) Uani 1 4 e d . . .
O4 O -0.4945(3) 0.38028(15) 0.9342(3) 0.0513(8) Uani 1 4 e d . . .
O5 O 0.3299(5) 0.2652(2) 0.5310(5) 0.1425(19) Uani 1 4 e d . . .
N1 N 0.4485(4) 0.49182(16) 0.7553(3) 0.0363(8) Uani 1 4 e d . . .
N2 N 0.2258(4) 0.42289(16) 0.6082(3) 0.0401(9) Uani 1 4 e d . . .
C1 C 0.5591(5) 0.5259(2) 0.8318(4) 0.0445(11) Uani 1 4 e d D . .
H1 H 0.6020 0.5080 0.9134 0.053 Uiso 1 4 e calc RD . .
C2 C 0.6134(5) 0.5866(2) 0.7961(5) 0.0566(13) Uani 1 4 e d D . .
H2 H 0.6900 0.6093 0.8535 0.068 Uiso 1 4 e calc RD . .
C3 C 0.5538(6) 0.6132(2) 0.6752(5) 0.0584(14) Uani 1 4 e d D . .
H3 H 0.5908 0.6538 0.6494 0.070 Uiso 1 4 e calc RD . .
C4 C 0.4375(5) 0.5791(2) 0.5916(4) 0.0419(11) Uani 1 4 e d . . .
C5 C 0.3668(6) 0.6010(2) 0.4618(5) 0.0573(13) Uani 1 4 e d . . .
H4 H 0.3998 0.6408 0.4293 0.069 Uiso 1 4 e calc R . .
C6 C 0.2544(6) 0.5655(2) 0.3866(5) 0.0576(14) Uani 1 4 e d . . .
H5 H 0.2118 0.5813 0.3033 0.069 Uiso 1 4 e calc R . .
C7 C 0.1985(5) 0.5040(2) 0.4314(4) 0.0450(11) Uani 1 4 e d . . .
C8 C 0.0794(5) 0.4656(3) 0.3601(5) 0.0595(14) Uani 1 4 e d . . .
H6 H 0.0288 0.4794 0.2775 0.071 Uiso 1 4 e calc R . .
C9 C 0.0386(5) 0.4076(3) 0.4137(5) 0.0607(14) Uani 1 4 e d D . .
H7 H -0.0405 0.3815 0.3674 0.073 Uiso 1 4 e calc RD . .
C10 C 0.1146(5) 0.3871(2) 0.5377(4) 0.0507(12) Uani 1 4 e d . . .
H8 H 0.0859 0.3468 0.5718 0.061 Uiso 1 4 e calc R . .
C11 C 0.2692(5) 0.4815(2) 0.5568(4) 0.0366(10) Uani 1 4 e d . . .
C12 C 0.3873(5) 0.5182(2) 0.6362(4) 0.0365(10) Uani 1 4 e d . . .
C13 C 0.1182(5) 0.3787(2) 0.8910(4) 0.0413(11) Uani 1 4 e d . . .
C14 C 0.0033(5) 0.3424(2) 0.9578(4) 0.0384(11) Uani 1 4 e d . . .
C15 C -0.1006(5) 0.3907(2) 1.0103(4) 0.0442(11) Uani 1 4 e d . . .
C16 C -0.2041(6) 0.3527(3) 1.0851(5) 0.0479(13) Uani 1 4 e d . . .
C17 C -0.2976(5) 0.2996(2) 0.9999(5) 0.0448(12) Uani 1 4 e d . . .
C18 C -0.1959(6) 0.2513(2) 0.9423(5) 0.0502(12) Uani 1 4 e d D . .
C19 C -0.0864(5) 0.2882(2) 0.8723(4) 0.0437(11) Uani 1 4 e d . . .
C20 C -0.4251(5) 0.3305(2) 0.8957(4) 0.0411(11) Uani 1 4 e d . . .
H9 H 0.064(4) 0.3236(17) 1.036(4) 0.047(12) Uiso 1 4 e d . . .
H10 H -0.041(4) 0.4199(17) 1.070(4) 0.044(12) Uiso 1 4 e d . . .
H11 H -0.1573 0.4126 0.9412 0.050 Uiso 1 4 e d . . .
H12 H -0.275(5) 0.387(2) 1.110(4) 0.073(15) Uiso 1 4 e d . . .
H13 H -0.141(5) 0.3315(19) 1.161(4) 0.062(14) Uiso 1 4 e d . . .
H14 H -0.341(4) 0.2769(18) 1.059(4) 0.049(13) Uiso 1 4 e d . . .
H15 H -0.257(4) 0.2188(15) 0.881(3) 0.045(12) Uiso 1 4 e d D . .
H16 H -0.145(4) 0.2241(18) 1.013(3) 0.067(15) Uiso 1 4 e d D . .
H17 H -0.1547 0.3071 0.7929 0.050 Uiso 1 4 e d . . .
H18 H -0.016(4) 0.2555(17) 0.842(3) 0.052(12) Uiso 1 4 e d . . .
H19 H 0.2669 0.2962 0.5472 0.050 Uiso 1 4 e d . . .
H20 H 0.3948 0.2622 0.6091 0.050 Uiso 1 4 e 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 O4 1.930(3) 1_655 ?
Cu1 O2 1.957(3) . ?
Cu1 N2 1.996(3) . ?
Cu1 N1 2.011(3) . ?
Cu1 O3 2.615(3) 1_655 ?
O1 C13 1.216(5) . ?
O2 C13 1.280(4) . ?
O3 C20 1.227(5) . ?
O4 C20 1.273(5) . ?
O4 Cu1 1.930(3) 1_455 ?
O5 H19 0.87363 . ?
O5 H20 0.90176 . ?
N1 C1 1.323(5) . ?
N1 C12 1.357(5) . ?
N2 C10 1.318(5) . ?
N2 C11 1.367(5) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.400(5) . ?
C4 C5 1.441(6) . ?
C5 C6 1.343(6) . ?
C5 H4 0.9300 . ?
C6 C7 1.431(6) . ?
C6 H5 0.9300 . ?
C7 C8 1.396(6) . ?
C7 C11 1.405(5) . ?
C8 C9 1.359(6) . ?
C8 H6 0.9300 . ?
C9 C10 1.395(6) . ?
C9 H7 0.9300 . ?
C10 H8 0.9300 . ?
C11 C12 1.406(5) . ?
C13 C14 1.536(5) . ?
C14 C15 1.513(5) . ?
C14 C19 1.517(6) . ?
C14 H9 0.96(4) . ?
C15 C16 1.528(6) . ?
C15 H10 0.93(4) . ?
C15 H11 0.90391 . ?
C16 C17 1.515(6) . ?
C16 H12 1.00(4) . ?
C16 H13 0.97(4) . ?
C17 C18 1.526(6) . ?
C17 C20 1.536(6) . ?
C17 H14 0.91(3) . ?
C18 C19 1.524(6) . ?
C18 H15 0.992(18) . ?
C18 H16 0.948(19) . ?
C19 H17 0.99740 . ?
C19 H18 1.00(3) . ?
