#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101426.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_8101426
loop_
_publ_author_name
'Pardo, Olivier'
'Tomas, Alain'
'Viossat, Bernard'
'Bachet, Bernard'
'Nguyen-Huy, Dung'
_publ_section_title
;
Crystal structure of bis[N,O-1-isoquinolinecarboxylato]copper(II), 
C₂₀H₁₂CuN₂O₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C20 H12 Cu N2 O4'
_chemical_formula_weight         407.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 97.86(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            8
_cell_length_a                   9.637(3)
_cell_length_b                   13.453(4)
_cell_length_c                   25.163(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3231.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      1.63
_refine_ls_R_factor_obs          0.0641
_refine_ls_wR_factor_obs         0.1986
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -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 0.09083(6) 0.61060(4) 0.01800(2) 0.0433(3) Uani 1 d . .
O1 O 0.0731(3) 0.7284(2) -0.02605(11) 0.0478(7) Uani 1 d . .
O2 O 0.1783(4) 0.8082(2) -0.08611(13) 0.0644(9) Uani 1 d . .
N1 N 0.2294(3) 0.5733(2) -0.02849(12) 0.0385(7) Uani 1 d . .
C1 C 0.1575(4) 0.7332(3) -0.0611(2) 0.0428(8) Uani 1 d . .
C2 C 0.2430(4) 0.6391(3) -0.0667(2) 0.0396(8) Uani 1 d . .
C3 C 0.3316(4) 0.6233(3) -0.1056(2) 0.0387(8) Uani 1 d . .
C4 C 0.3417(4) 0.6872(3) -0.1498(2) 0.0467(9) Uani 1 d D .
C5 C 0.4330(5) 0.6668(3) -0.1848(2) 0.0543(11) Uani 1 d D .
C6 C 0.5216(5) 0.5826(4) -0.1780(2) 0.0546(11) Uani 1 d D .
C7 C 0.5153(5) 0.5188(3) -0.1373(2) 0.0492(10) Uani 1 d D .
C8 C 0.4178(4) 0.5348(3) -0.1000(2) 0.0413(9) Uani 1 d . .
C9 C 0.4034(4) 0.4684(3) -0.0581(2) 0.0416(8) Uani 1 d D .
C10 C 0.3088(4) 0.4881(3) -0.02414(15) 0.0403(8) Uani 1 d D .
O11 O 0.1048(3) 0.4917(2) 0.06107(12) 0.0507(7) Uani 1 d . .
O12 O 0.0728(4) 0.4413(3) 0.14206(13) 0.0757(11) Uani 1 d . .
N11 N -0.0417(3) 0.6509(2) 0.06704(12) 0.0407(7) Uani 1 d . .
C11 C 0.0538(4) 0.4998(3) 0.1058(2) 0.0467(9) Uani 1 d . .
C12 C -0.0423(4) 0.5902(3) 0.1083(2) 0.0408(9) Uani 1 d . .
C13 C -0.1282(4) 0.6077(3) 0.1488(2) 0.0406(9) Uani 1 d . .
C14 C -0.1308(4) 0.5475(3) 0.1946(2) 0.0481(10) Uani 1 d D .
C15 C -0.2156(5) 0.5727(4) 0.2317(2) 0.0580(11) Uani 1 d D .
C16 C -0.3019(5) 0.6563(4) 0.2257(2) 0.0600(12) Uani 1 d D .
C17 C -0.3047(5) 0.7155(4) 0.1818(2) 0.0562(11) Uani 1 d D .
C18 C -0.2168(4) 0.6943(3) 0.1422(2) 0.0449(9) Uani 1 d . .
C19 C -0.2139(4) 0.7540(3) 0.0971(2) 0.0484(9) Uani 1 d D .
C20 C -0.1253(4) 0.7332(3) 0.0614(2) 0.0464(9) Uani 1 d D .
H4 H 0.2781(44) 0.7482(24) -0.1532(20) 0.075(5) Uiso 1 d D .
H5 H 0.4356(52) 0.7262(25) -0.2139(15) 0.075(5) Uiso 1 d D .
H6 H 0.5937(42) 0.5661(39) -0.2098(15) 0.075(5) Uiso 1 d D .
H7 H 0.5524(54) 0.4442(15) -0.1314(21) 0.075(5) Uiso 1 d D .
H9 H 0.4650(49) 0.4036(24) -0.0505(21) 0.075(5) Uiso 1 d D .
H10 H 0.2987(56) 0.4452(33) 0.0091(13) 0.075(5) Uiso 1 d D .
H14 H -0.0715(47) 0.4836(22) 0.1972(20) 0.075(5) Uiso 1 d D .
H15 H -0.1974(54) 0.5250(30) 0.2625(14) 0.075(5) Uiso 1 d D .
H16 H -0.3571(47) 0.6858(38) 0.2559(14) 0.075(5) Uiso 1 d D .
H17 H -0.3832(45) 0.7808(27) 0.1774(19) 0.075(5) Uiso 1 d D .
H19 H -0.3002(37) 0.8002(33) 0.0882(19) 0.075(5) Uiso 1 d D .
H20 H -0.1136(56) 0.7721(34) 0.0331(14) 0.075(5) 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 O11 1.927(3) . yes
Cu O1 1.928(3) . yes
Cu N1 1.957(3) . yes
Cu N11 1.969(3) . yes
N1 C2 1.327(3) . yes
N1 C10 1.375(5) . yes
C1 C2 1.528(5) . yes
C2 C3 1.401(6) . yes
C3 C4 1.418(6) . yes
C3 C8 1.448(5) . yes
C4 C5 1.355(6) . yes
C5 C6 1.416(6) . yes
C6 C7 1.343(6) . yes
C7 C8 1.432(6) . yes
C8 C9 1.404(6) . yes
C9 C10 1.358(6) . yes
O11 C11 1.294(5) . yes
O12 C11 1.199(5) . yes
N11 C12 1.321(5) . yes
N11 C20 1.365(5) . yes
C11 C12 1.535(5) . yes
C12 C13 1.418(6) . yes
C13 C14 1.413(6) . yes
C13 C18 1.441(5) . yes
C14 C15 1.365(6) . yes
C15 C16 1.394(7) . yes
C16 C17 1.359(7) . yes
C17 C18 1.421(6) . yes
C18 C19 1.393(6) . yes
C19 C20 1.351(6) . yes
