#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101169.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_8101169
loop_
_publ_author_name
'Pardo, Olivier'
'Tomas, Alain'
'Mazurier, Alain'
'Nguyen-Huy, Dung'
'Viossat, Bernard'
_publ_section_title
;
Crystal structure of bis(μ-chloro)bis[N,O-1-
isoquinolinecarboxylatodimethylformamidecopper(II)], 
C₂₆H₂₆Cl₂Cu₂N₄O₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              111
_journal_page_last               112
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C26 H26 Cl2 Cu2 N4 O6'
_chemical_formula_weight         688.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.51(2)
_cell_angle_beta                 105.72(2)
_cell_angle_gamma                112.44(2)
_cell_formula_units_Z            1
_cell_length_a                   7.659(7)
_cell_length_b                   9.178(8)
_cell_length_c                   11.230(4)
_cell_measurement_temperature    293(2)
_cell_volume                     696.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      1.70
_refine_ls_R_factor_obs          0.0658
_refine_ls_wR_factor_obs         0.1454
_cod_database_code               8101169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.47592(12) 0.44332(10) 0.34296(7) 0.0445(3) Uani 1 d . .
Cl Cl 0.2640(3) 0.3374(2) 0.4574(2) 0.0517(5) Uani 1 d . .
C1 C 0.5734(9) 0.6376(7) 0.1575(5) 0.0384(14) Uani 1 d . .
N2 N 0.6307(7) 0.5351(6) 0.2241(4) 0.0367(11) Uani 1 d . .
C3 C 0.7790(10) 0.5004(8) 0.2053(6) 0.046(2) Uani 1 d D .
C4 C 0.8734(10) 0.5684(8) 0.1232(6) 0.047(2) Uani 1 d D .
C5 C 0.9089(10) 0.7462(8) -0.0422(6) 0.049(2) Uani 1 d D .
C6 C 0.8494(11) 0.8471(9) -0.1126(6) 0.058(2) Uani 1 d D .
C7 C 0.6991(12) 0.8886(9) -0.0917(7) 0.057(2) Uani 1 d . .
C8 C 0.6081(11) 0.8247(8) -0.0055(6) 0.050(2) Uani 1 d D .
C9 C 0.6615(9) 0.7130(7) 0.0678(5) 0.0397(14) Uani 1 d . .
C10 C 0.8178(9) 0.6749(7) 0.0485(6) 0.0402(14) Uani 1 d . .
C11 C 0.4066(9) 0.6633(8) 0.1937(6) 0.0433(15) Uani 1 d . .
O12 O 0.3399(7) 0.5747(6) 0.2709(4) 0.0498(11) Uani 1 d . .
O13 O 0.3492(8) 0.7637(6) 0.1495(5) 0.0635(14) Uani 1 d . .
O14 O 0.5950(7) 0.2876(5) 0.3750(4) 0.0517(12) Uani 1 d . .
C15 C 0.6708(10) 0.2561(7) 0.4795(6) 0.0423(15) Uani 1 d D .
N16 N 0.7399(8) 0.1460(6) 0.4934(5) 0.0414(12) Uani 1 d . .
C17 C 0.8323(13) 0.1149(10) 0.6169(8) 0.060(2) Uani 1 d D .
C18 C 0.7348(13) 0.0518(9) 0.3866(7) 0.057(2) Uani 1 d D .
H3 H 0.8190(105) 0.4337(71) 0.2566(55) 0.072(7) Uiso 1 d D .
H4 H 0.9716(77) 0.5322(79) 0.1150(68) 0.072(7) Uiso 1 d D .
H5 H 1.0071(81) 0.7032(80) -0.0512(67) 0.072(7) Uiso 1 d D .
H6 H 0.9165(94) 0.9084(73) -0.1849(48) 0.072(7) Uiso 1 d D .
H7 H 0.6424(114) 0.9486(90) -0.1326(70) 0.072(7) Uiso 1 d . .
H8 H 0.5165(84) 0.8569(85) 0.0207(64) 0.072(7) Uiso 1 d D .
H15A H 0.6856(107) 0.3304(69) 0.5574(41) 0.072(7) Uiso 1 d D .
H17A H 0.9605(35) 0.1309(88) 0.6270(73) 0.072(7) Uiso 1 d D .
H17B H 0.7573(94) 0.0024(28) 0.6233(69) 0.072(7) Uiso 1 d D .
H17C H 0.8107(106) 0.1864(74) 0.6895(48) 0.072(7) Uiso 1 d D .
H18A H 0.6743(100) -0.0704(15) 0.3822(68) 0.072(7) Uiso 1 d D .
H18B H 0.8467(49) 0.0654(91) 0.3828(73) 0.072(7) Uiso 1 d D .
H18C H 0.6681(95) 0.0741(86) 0.3034(31) 0.072(7) Uiso 1 d 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
Cu O12 1.927(4) . ?
Cu O14 1.957(4) . ?
Cu N2 2.003(5) . ?
Cu Cl 2.275(2) . ?
Cu Cl 2.736(2) 2_666 ?
Cl Cu 2.736(2) 2_666 ?
C1 N2 1.336(7) . ?
C1 C9 1.405(8) . ?
C1 C11 1.537(9) . ?
N2 C3 1.356(8) . ?
C3 C4 1.338(9) . ?
C4 C10 1.407(9) . ?
C5 C6 1.353(10) . ?
C5 C10 1.415(9) . ?
C6 C7 1.416(10) . ?
C7 C8 1.353(10) . ?
C8 C9 1.432(9) . ?
C9 C10 1.435(9) . ?
C11 O13 1.220(7) . ?
C11 O12 1.269(8) . ?
O14 C15 1.250(7) . ?
C15 N16 1.301(7) . ?
N16 C17 1.461(9) . ?
N16 C18 1.455(8) . ?
