#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100646.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_8100646
loop_
_publ_author_name
'van Langenberg, K. A.'
'Moubaraki, B.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of η¹-benzoato-chloro-tris(1-pyrazolylmethane)-
copper(II),^ ^C₁₇H₁₅ClCuN₆O₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              223
_journal_page_last               224
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C17 H15 Cl Cu N6 O2 '
_chemical_formula_sum            'C17 H15 Cl Cu N6 O2'
_chemical_formula_weight         434.34
_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
_cell_angle_beta                 99.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.715(3)
_cell_length_b                   14.382(2)
_cell_length_c                   16.457(3)
_cell_measurement_temperature    293
_cell_volume                     1798.6(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.604
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H15 Cl1 Cu1 N6 O2 '
_cod_database_code               8100646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.54909(5) -0.62112(3) -0.35358(2) 0.03356(12) Uani 1 4 d . . .
Cl1 Cl 0.70328(12) -0.75242(6) -0.32029(7) 0.0537(3) Uani 1 4 d . . .
O1 O 0.3652(3) -0.67890(17) -0.42927(14) 0.0466(6) Uani 1 4 d . . .
O2 O 0.2487(3) -0.75611(18) -0.33458(14) 0.0484(6) Uani 1 4 d . . .
N11 N 0.7672(3) -0.54314(18) -0.31430(16) 0.0349(6) Uani 1 4 d . . .
N12 N 0.7527(3) -0.45774(18) -0.28018(16) 0.0329(6) Uani 1 4 d . . .
N21 N 0.4313(3) -0.49588(19) -0.39259(15) 0.0368(6) Uani 1 4 d . . .
N22 N 0.4637(3) -0.41949(18) -0.34405(16) 0.0341(6) Uani 1 4 d . . .
N31 N 0.4703(3) -0.57498(18) -0.23291(16) 0.0356(6) Uani 1 4 d . . .
N32 N 0.5127(3) -0.48595(17) -0.21001(15) 0.0325(6) Uani 1 4 d . . .
C1 C 0.5825(4) -0.4250(2) -0.26663(19) 0.0339(7) Uani 1 4 d . . .
H1 H 0.5967 -0.3626 -0.2424 0.061(3) Uiso 1 4 calc R . .
C11 C 0.9377(4) -0.5529(3) -0.3163(2) 0.0416(8) Uani 1 4 d . . .
H11 H 0.9879 -0.6051 -0.3362 0.061(3) Uiso 1 4 calc R . .
C12 C 1.0303(4) -0.4747(3) -0.2845(2) 0.0481(9) Uani 1 4 d . . .
H12 H 1.1508 -0.4649 -0.2797 0.061(3) Uiso 1 4 calc R . .
C13 C 0.9107(4) -0.4155(3) -0.2617(2) 0.0412(8) Uani 1 4 d . . .
H13 H 0.9332 -0.3570 -0.2380 0.061(3) Uiso 1 4 calc R . .
C21 C 0.3163(5) -0.4690(3) -0.4571(2) 0.0454(9) Uani 1 4 d . . .
H21 H 0.2695 -0.5075 -0.5008 0.061(3) Uiso 1 4 calc R . .
C22 C 0.2744(5) -0.3756(3) -0.4512(2) 0.0558(10) Uani 1 4 d . . .
H22 H 0.1978 -0.3406 -0.4891 0.061(3) Uiso 1 4 calc R . .
C23 C 0.3702(5) -0.3459(3) -0.3776(2) 0.0456(8) Uani 1 4 d . . .
H23 H 0.3703 -0.2865 -0.3553 0.061(3) Uiso 1 4 calc R . .
C31 C 0.4033(4) -0.6105(2) -0.1712(2) 0.0420(8) Uani 1 4 d . . .
H31 H 0.3615 -0.6710 -0.1698 0.061(3) Uiso 1 4 calc R . .
C32 C 0.4031(5) -0.5454(3) -0.1083(2) 0.0512(9) Uani 1 4 d . . .
H32 H 0.3638 -0.5543 -0.0585 0.061(3) Uiso 1 4 calc R . .
C33 C 0.4724(4) -0.4663(2) -0.13482(19) 0.0413(8) Uani 1 4 d . . .
H33 H 0.4889 -0.4099 -0.1069 0.061(3) Uiso 1 4 calc R . .
C40 C 0.2561(4) -0.7358(2) -0.4066(2) 0.0356(7) Uani 1 4 d . . .
C41 C 0.1312(4) -0.7797(2) -0.4767(2) 0.0353(7) Uani 1 4 d . . .
C42 C 0.1354(4) -0.7573(3) -0.5578(2) 0.0431(8) Uani 1 4 d . . .
H42 H 0.2178 -0.7146 -0.5699 0.061(3) Uiso 1 4 calc R . .
C43 C 0.0189(5) -0.7973(3) -0.6215(2) 0.0518(9) Uani 1 4 d . . .
H43 H 0.0221 -0.7806 -0.6758 0.061(3) Uiso 1 4 calc R . .
C44 C -0.1004(5) -0.8612(3) -0.6049(2) 0.0555(10) Uani 1 4 d . . .
H44 H -0.1775 -0.8889 -0.6477 0.061(3) Uiso 1 4 calc R . .
C45 C -0.1061(6) -0.8843(4) -0.5249(3) 0.0810(16) Uani 1 4 d . . .
H45 H -0.1876 -0.9277 -0.5133 0.061(3) Uiso 1 4 calc R . .
C46 C 0.0096(6) -0.8431(3) -0.4608(2) 0.0692(13) Uani 1 4 d . . .
H46 H 0.0040 -0.8589 -0.4065 0.061(3) Uiso 1 4 calc R . .
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 O1 1.909(2) . ?
Cu N11 2.033(3) . ?
Cu N21 2.069(3) . ?
Cu Cl1 2.2486(10) . ?
Cu N31 2.274(3) . ?
O1 C40 1.275(4) . ?
O2 C40 1.232(4) . ?
N11 C11 1.329(4) . ?
N11 N12 1.363(3) . ?
N12 C13 1.349(4) . ?
N12 C1 1.448(4) . ?
N21 C21 1.318(4) . ?
N21 N22 1.356(4) . ?
N22 C23 1.344(4) . ?
N22 C1 1.437(4) . ?
N31 C31 1.320(4) . ?
N31 N32 1.359(4) . ?
N32 C33 1.357(4) . ?
N32 C1 1.449(4) . ?
C11 C12 1.386(5) . ?
C12 C13 1.356(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.374(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.361(5) . ?
C40 C41 1.508(4) . ?
C41 C46 1.366(5) . ?
C41 C42 1.378(5) . ?
C42 C43 1.382(5) . ?
C43 C44 1.361(5) . ?
C44 C45 1.365(6) . ?
C45 C46 1.391(5) . ?
