#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100253.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_8100253
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Liu, Hua-Li'
'Li, Yong-Hui'
'Yu, Kai-Bei'
_publ_section_title
;
Crystal structure of bis((μ₂-chloro)-diethylenetriamine-copper
(II)) monohydrate dichloride, [(dien)₂Cu₂Cl₂(H₂O)]Cl₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              41
_journal_page_last               42
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '[(dien)2 Cu2 Cl2 (H2 O)]Cl2'
_chemical_formula_sum            'C8 H28 Cl4 Cu2 N6 O'
_chemical_formula_weight         493.24
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.26(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.721(1)
_cell_length_b                   14.606(2)
_cell_length_c                   10.304(1)
_cell_measurement_temperature    296(2)
_cell_volume                     1007.3(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.626
_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/m'
_cod_database_code               8100253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.39424(7) 0.2500 0.56334(5) 0.03111(17) Uani 1 2 e d S . .
Cu2 Cu 0.57151(7) 0.2500 0.90983(5) 0.03231(17) Uani 1 2 e d S . .
Cl1 Cl 0.26090(14) 0.2500 0.80023(10) 0.0443(3) Uani 1 2 e d S . .
Cl2 Cl 0.72096(16) 0.2500 0.64239(11) 0.0574(4) Uani 1 2 e d S . .
N1 N 0.1150(6) 0.2500 0.4749(4) 0.0695(17) Uani 1 2 e d S . .
H1 H 0.0293 0.2500 0.5383 0.083 Uiso 1 2 e calc SR . .
N2 N 0.3836(5) 0.3840(2) 0.5300(3) 0.0572(9) Uani 1 4 f d . . .
H2A H 0.4256 0.4145 0.6034 0.069 Uiso 1 4 f calc R . .
H2B H 0.4650 0.3985 0.4685 0.069 Uiso 1 4 f calc R . .
N3 N 0.8664(5) 0.2500 0.9640(3) 0.0374(9) Uani 1 2 e d S . .
H3 H 0.9310 0.2500 0.8901 0.045 Uiso 1 2 e calc SR . .
N4 N 0.5932(4) 0.38558(19) 0.9371(2) 0.0399(6) Uani 1 4 f d . . .
H4A H 0.5350 0.4151 0.8669 0.048 Uiso 1 4 f calc R . .
H4B H 0.5303 0.4019 1.0069 0.048 Uiso 1 4 f calc R . .
C1 C 0.0864(6) 0.3363(4) 0.4029(4) 0.098(2) Uani 1 4 f d . . .
H1C H -0.0550 0.3478 0.3817 0.118 Uiso 1 4 f calc R . .
H1D H 0.1500 0.3330 0.3223 0.118 Uiso 1 4 f calc R . .
C2 C 0.1767(8) 0.4112(4) 0.4863(4) 0.101(2) Uani 1 4 f d . . .
H2C H 0.1765 0.4678 0.4371 0.122 Uiso 1 4 f calc R . .
H2D H 0.1008 0.4206 0.5608 0.122 Uiso 1 4 f calc R . .
C3 C 0.9159(5) 0.3359(3) 1.0331(3) 0.0528(10) Uani 1 4 f d . . .
H3C H 1.0589 0.3466 1.0388 0.063 Uiso 1 4 f calc R . .
H3D H 0.8744 0.3333 1.1207 0.063 Uiso 1 4 f calc R . .
C4 C 0.8079(5) 0.4109(3) 0.9578(4) 0.0553(10) Uani 1 4 f d . . .
H4C H 0.8231 0.4680 1.0057 0.066 Uiso 1 4 f calc R . .
H4D H 0.8624 0.4189 0.8745 0.066 Uiso 1 4 f calc R . .
O O 0.4496(7) 0.2500 1.1428(4) 0.0683(11) Uani 1 2 e d SD . .
H0O H 0.472(6) 0.291(2) 1.197(3) 0.095(18) Uiso 1 4 f d D . .
Cl3 Cl 0.5642(2) 0.44373(7) 1.25611(8) 0.0754(4) Uani 1 4 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 N2 1.987(3) 4_565 ?
Cu1 N2 1.987(3) . ?
Cu1 N1 2.010(4) . ?
Cu1 Cl2 2.2710(12) . ?
Cu1 Cl1 2.6763(11) . ?
Cu2 N4 2.003(3) . ?
Cu2 N4 2.003(3) 4_565 ?
Cu2 N3 2.009(3) . ?
Cu2 Cl1 2.2806(11) . ?
Cu2 O 2.607(4) . ?
Cu2 Cl2 3.0183(13) . ?
N1 C1 1.466(5) 4_565 ?
N1 C1 1.466(5) . ?
N1 H1 0.9100 . ?
N2 C2 1.476(6) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.466(4) 4_565 ?
N3 C3 1.466(4) . ?
N3 H3 0.9100 . ?
N4 C4 1.486(4) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.486(8) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.492(5) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
O H0O 0.821(10) . ?
