#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100105.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_8100105
loop_
_publ_author_name
'Ma, Jin-Xing'
'He, Hong-Yin'
'Zhou, Yi-Li'
'Zhu, Long-Guan'
_publ_section_title
;
Crystal structure of poly[(5-hydroxy-1,3-benzenedicarboxylato)(N,N'-
dimethylformamide)copper(II)], Cu(C₈H₄O₅)(C₃H₇NO)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              219
_journal_page_last               220
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C11 H11 Cu N O6'
_chemical_formula_weight         316.75
_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                 93.076(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6511(7)
_cell_length_b                   10.6581(10)
_cell_length_c                   15.0566(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1226.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.716
_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               8100105
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
Cu Cu 0.11937(5) 0.91288(4) 0.00649(3) 0.01528(16) Uani 1 4 e d . . .
O1 O -0.0449(3) 0.8333(2) -0.08135(17) 0.0265(6) Uani 1 4 e d . . .
O2 O 0.2493(3) 1.0187(2) 0.09263(17) 0.0278(6) Uani 1 4 e d . . .
O3 O -0.0212(4) 0.8562(3) 0.10490(17) 0.0295(7) Uani 1 4 e d . . .
O4 O 0.2322(3) 1.0003(2) -0.08820(17) 0.0272(6) Uani 1 4 e d . . .
O5 O -0.7223(4) 0.7274(3) -0.26177(19) 0.0484(9) Uani 1 4 e d . . .
H5 H -0.7586 0.6808 -0.3020 0.073 Uiso 1 4 e calc R . .
O6 O 0.2729(4) 0.7443(3) 0.02248(18) 0.0324(7) Uani 1 4 e d . . .
N1 N 0.2566(6) 0.5391(4) -0.0083(3) 0.0587(13) Uani 1 4 e d . . .
C1 C -0.1839(5) 0.8786(3) -0.1141(2) 0.0189(8) Uani 1 4 e d . . .
C2 C -0.2791(5) 0.8034(3) -0.1855(2) 0.0186(7) Uani 1 4 e d . . .
C3 C -0.4597(5) 0.8025(4) -0.1937(2) 0.0237(8) Uani 1 4 e d . . .
H3 H -0.5244 0.8516 -0.1563 0.028 Uiso 1 4 e calc R . .
C4 C -0.5437(5) 0.7281(4) -0.2580(3) 0.0276(9) Uani 1 4 e d . . .
C5 C -0.1655(5) 0.9032(3) 0.1227(2) 0.0205(8) Uani 1 4 e d . . .
C6 C -0.2675(5) 0.8362(3) 0.1905(2) 0.0196(8) Uani 1 4 e d . . .
C7 C -0.4482(5) 0.6578(4) -0.3154(2) 0.0244(8) Uani 1 4 e d . . .
H7 H -0.5052 0.6067 -0.3578 0.029 Uiso 1 4 e calc R . .
C8 C -0.1821(5) 0.7350(3) -0.2435(2) 0.0218(8) Uani 1 4 e d . . .
H8 H -0.0604 0.7368 -0.2382 0.026 Uiso 1 4 e calc R . .
C9 C 0.2551(6) 0.6582(4) -0.0304(3) 0.0369(10) Uani 1 4 e d . . .
H9 H 0.2393 0.6781 -0.0904 0.044 Uiso 1 4 e calc R . .
C10 C 0.2749(10) 0.5015(6) 0.0826(5) 0.106(3) Uani 1 4 e d . . .
H10A H 0.2931 0.5742 0.1196 0.159 Uiso 1 4 e calc R . .
H10B H 0.3733 0.4461 0.0909 0.159 Uiso 1 4 e calc R . .
H10C H 0.1706 0.4588 0.0986 0.159 Uiso 1 4 e calc R . .
C11 C 0.2414(11) 0.4410(6) -0.0746(7) 0.126(3) Uani 1 4 e d . . .
H11A H 0.2441 0.4773 -0.1328 0.188 Uiso 1 4 e calc R . .
H11B H 0.1328 0.3971 -0.0693 0.188 Uiso 1 4 e calc R . .
H11C H 0.3371 0.3833 -0.0656 0.188 Uiso 1 4 e calc R . .
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
Cu O4 1.943(2) . ?
Cu O2 1.950(2) . ?
Cu O1 1.967(2) . ?
Cu O3 1.972(2) . ?
Cu O6 2.154(3) . ?
Cu Cu 2.6048(8) 3_575 ?
O1 C1 1.245(4) . ?
O2 C1 1.253(4) 3_575 ?
O3 C5 1.255(4) . ?
O4 C5 1.249(4) 3_575 ?
O5 C4 1.364(5) . ?
O5 H5 0.8200 . ?
O6 C9 1.217(5) . ?
N1 C9 1.311(6) . ?
N1 C10 1.427(8) . ?
N1 C11 1.446(8) . ?
C1 O2 1.253(4) 3_575 ?
C1 C2 1.498(5) . ?
C2 C3 1.381(5) . ?
C2 C8 1.384(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C7 1.382(5) . ?
C5 O4 1.249(4) 3_575 ?
C5 C6 1.499(5) . ?
C6 C7 1.382(5) 4_576 ?
C6 C8 1.386(5) 4_576 ?
C7 C6 1.382(5) 4_575 ?
C7 H7 0.9300 . ?
C8 C6 1.386(5) 4_575 ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
