#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101335.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_8101335
loop_
_publ_author_name
'Lemoine, Pascale'
'Tomas, Alain'
'Nguyen-Huy, Dung'
'Viossat, Bernard'
_publ_section_title
;
Crystal structure of aquachloro(salicylato)(1,10-phenanthroline)-copper
(II), C₁₉H₁₅ClCuN₂O₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              521
_journal_page_last               522
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C19 H15 Cl Cu N2 O4'
_chemical_formula_weight         434.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.187(3)
_cell_length_b                   21.053(6)
_cell_length_c                   10.673(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1762(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      1.62(2)
_refine_ls_R_factor_obs          0.0518
_refine_ls_wR_factor_obs         0.1293
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.72643(15) 0.45019(5) 0.79335(10) 0.0331(3) Uani 1 d . .
Cl Cl 0.7376(3) 0.50623(13) 0.9746(2) 0.0513(7) Uani 1 d . .
Ow O 0.9882(8) 0.4042(3) 0.8404(6) 0.040(2) Uani 1 d D .
N1 N 0.6386(9) 0.4194(3) 0.6084(6) 0.030(2) Uani 1 d . .
C2 C 0.5447(12) 0.3687(4) 0.5630(9) 0.039(2) Uani 1 d D .
C3 C 0.4943(13) 0.3522(5) 0.4304(10) 0.046(3) Uani 1 d D .
C4 C 0.5415(15) 0.3903(6) 0.3420(10) 0.052(3) Uani 1 d D .
C5 C 0.6917(14) 0.4891(6) 0.3008(9) 0.047(3) Uani 1 d D .
C6 C 0.7784(15) 0.5411(6) 0.3511(10) 0.054(3) Uani 1 d D .
C7 C 0.9302(15) 0.6057(5) 0.5479(12) 0.057(3) Uani 1 d D .
C8 C 0.9652(13) 0.6149(5) 0.6782(12) 0.051(3) Uani 1 d D .
C9 C 0.9105(13) 0.5715(4) 0.7566(10) 0.043(2) Uani 1 d D .
N10 N 0.8157(9) 0.5208(3) 0.7035(7) 0.031(2) Uani 1 d . .
C11 C 0.7812(12) 0.5120(4) 0.5738(9) 0.035(2) Uani 1 d . .
C12 C 0.8336(12) 0.5543(5) 0.4901(9) 0.038(2) Uani 1 d . .
C13 C 0.6336(11) 0.4464(5) 0.3837(8) 0.041(2) Uani 1 d . .
C14 C 0.6791(10) 0.4577(4) 0.5194(8) 0.032(2) Uani 1 d . .
O21 O 0.8435(9) 0.3264(4) 0.9737(7) 0.059(2) Uani 1 d D .
C21 C 0.6846(13) 0.3396(5) 0.9417(9) 0.042(2) Uani 1 d . .
O22 O 0.6181(9) 0.3795(3) 0.8551(6) 0.044(2) Uani 1 d . .
C22 C 0.5797(12) 0.3073(4) 1.0142(8) 0.030(2) Uani 1 d . .
O23 O 0.8184(10) 0.2471(3) 1.1454(7) 0.060(2) Uani 1 d . .
C23 C 0.6507(13) 0.2625(4) 1.1120(9) 0.040(2) Uani 1 d . .
C24 C 0.5443(15) 0.2318(4) 1.1783(9) 0.044(3) Uani 1 d D .
C25 C 0.3790(15) 0.2476(5) 1.1486(10) 0.049(3) Uani 1 d D .
C26 C 0.3055(13) 0.2898(7) 1.0527(11) 0.060(3) Uani 1 d D .
C27 C 0.4070(14) 0.3216(5) 0.9882(10) 0.051(3) Uani 1 d D .
H2 H 0.5098(109) 0.3430(38) 0.6357(63) 0.050(8) Uiso 1 d D .
H3 H 0.4288(99) 0.3140(27) 0.3940(82) 0.050(8) Uiso 1 d D .
H4 H 0.5043(115) 0.3857(42) 0.2505(32) 0.050(8) Uiso 1 d D .
H5 H 0.6431(113) 0.4832(42) 0.1957(33) 0.050(8) Uiso 1 d D .
H6 H 0.8369(106) 0.5660(37) 0.3076(82) 0.050(8) Uiso 1 d D .
H7 H 0.9765(108) 0.6301(39) 0.4927(74) 0.050(8) Uiso 1 d D .
H8 H 1.0600(87) 0.6474(33) 0.7234(78) 0.050(8) Uiso 1 d D .
H9 H 0.9279(117) 0.5853(43) 0.8532(41) 0.050(8) Uiso 1 d D .
H21 H 0.8686(119) 0.2961(33) 1.0418(66) 0.050(8) Uiso 1 d D .
H24 H 0.6153(98) 0.2060(35) 1.2448(64) 0.050(8) Uiso 1 d D .
H25 H 0.3154(101) 0.2349(43) 1.2016(75) 0.050(8) Uiso 1 d D .
H26 H 0.1953(54) 0.3026(43) 1.0276(89) 0.050(8) Uiso 1 d D .
H27 H 0.3581(109) 0.3553(32) 0.9103(61) 0.050(8) Uiso 1 d D .
Hw1 H 0.9918(120) 0.3714(31) 0.8995(72) 0.050(8) Uiso 1 d D .
Hw2 H 1.0658(97) 0.4332(35) 0.8936(78) 0.050(8) 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 O22 1.942(6) . yes
Cu N1 2.005(7) . yes
Cu N10 2.016(7) . yes
Cu Cl 2.245(3) . yes
Cu Ow 2.273(7) . yes
N1 C2 1.323(11) . no
N1 C14 1.357(11) . no
C2 C3 1.400(12) . no
C3 C4 1.376(15) . no
C4 C13 1.403(15) . no
C5 C6 1.33(2) . no
C5 C13 1.434(13) . no
C6 C12 1.449(14) . no
C7 C8 1.35(2) . no
C7 C12 1.38(2) . no
C8 C9 1.396(13) . no
C9 N10 1.346(11) . no
N10 C11 1.343(10) . no
C11 C12 1.412(12) . no
C11 C14 1.438(13) . no
C13 C14 1.408(11) . no
O21 C21 1.277(11) . yes
C21 O22 1.252(11) . yes
C21 C22 1.476(12) . yes
C22 C27 1.394(14) . no
C22 C23 1.402(12) . no
O23 C23 1.355(12) . yes
C23 C24 1.426(13) . no
C24 C25 1.341(15) . no
C25 C26 1.36(2) . no
C26 C27 1.394(14) . no
