#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101248.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_8101248
loop_
_publ_author_name
'Shoja, M.'
'Gershon, H.'
'Clarke, D. D.'
_publ_section_title
;
Crystal structure of bis(7-nitro-8-quinolinolato)copper(II), 
CuC₁₈H₁₀O₆N₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              273
_journal_page_last               274
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C18 H10 Cu N4 O6'
_chemical_melting_point          623
_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                90.00000
_cell_angle_beta                 100.00(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.567(9)
_cell_length_b                   10.723(8)
_cell_length_c                   17.095(6)
_cell_measurement_temperature    293
_cell_volume                     824.5(18)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.474
_refine_ls_R_factor_obs          .043
_refine_ls_wR_factor_obs         .067
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cu C18 H10 O6 N4'
_cod_database_code               8101248
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
Cu 1.00000 1.00000 .50000 .0371(6) Uani ? ? 1 2 b
C2 1.0447(14) 1.0150(6) .6765(4) .042(3) Uani ? ? 1 4 e
N1 .9237(11) .9638(5) .6072(3) .037(3) Uani ? ? 1 4 e
C10 .7241(13) .8697(6) .6057(3) .034(3) Uani ? ? 1 4 e
O1 .7106(10) .8730(4) .4663(2) .046(2) Uani ? ? 1 4 e
C8 .6149(13) .8231(6) .5264(4) .037(3) Uani ? ? 1 4 e
C9 .6407(13) .8232(6) .6752(4) .037(3) Uani ? ? 1 4 e
C7 .4092(15) .7248(6) .5234(4) .042(3) Uani ? ? 1 4 e
C3 .9709(16) .9721(7) .7479(4) .045(4) Uani ? ? 1 4 e
C4 .7716(16) .8781(7) .7472(4) .044(4) Uani ? ? 1 4 e
C5 .4325(15) .7222(7) .6669(4) .046(4) Uani ? ? 1 4 e
N7 .2831(15) .6682(6) .4467(4) .060(4) Uani ? ? 1 4 e
O2 .3215(15) .7147(7) .3852(3) .091(4) Uani ? ? 1 4 e
C6 .3245(17) .6756(7) .5934(5) .050(4) Uani ? ? 1 4 e
O3 .139(3) .5791(9) .4463(4) .175(8) Uani ? ? 1 4 e
H2 1.192(14) 1.085(6) .680(4) .05(2) Uiso ? ? 1 4 e
H3 1.074(15) 1.009(7) .789(4) .06(2) Uiso ? ? 1 4 e
H4 .733(15) .854(6) .785(4) .04(2) Uiso ? ? 1 4 e
H5 .336(15) .681(7) .712(4) .07(2) Uiso ? ? 1 4 e
H6 .208(18) .626(8) .593(5) .06(3) Uiso ? ? 1 4 e
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 1.962(5) . . ?
Cu O1 1.915(5) . . ?
Cu N1 1.962(5) . 3_776 ?
Cu O1 1.915(5) . 3_776 ?
C2 N1 1.336(8) . . ?
C2 C3 1.400(10) . . ?
C2 H2 1.00(7) . . ?
N1 C10 1.357(8) . . ?
C10 C8 1.450(8) . . ?
C10 C9 1.401(9) . . ?
O1 C8 1.299(8) . . ?
C8 C7 1.407(9) . . ?
C9 C4 1.401(9) . . ?
C9 C5 1.433(9) . . ?
C7 N7 1.469(9) . . ?
C7 C6 1.422(11) . . ?
C3 C4 1.357(11) . . ?
C3 H3 .87(7) . . ?
C4 H4 .75(7) . . ?
C5 C6 1.363(10) . . ?
C5 H5 1.05(8) . . ?
N7 O2 1.203(9) . . ?
N7 O3 1.159(12) . . ?
C6 H6 .75(8) . . ?
