#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000596.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000596
loop_
_publ_author_name
'Alilou, E. H.'
'Giorgi, M.'
'Pierrot, M.'
'Reglier, M.'
_publ_section_title
;
 Structure of
 \m-chloro-bis{bis[2-(2-pyridyl)ethylamine-<i>N</i>,<i>N</i>']copper(II)}
 trishexafluorophosphate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1612
_journal_page_last               1614
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C28 H40 Cl1 Cu2 N8,3(F6 P1)'
_chemical_formula_sum            'C28 H40 Cl Cu2 F18 N8 P3'
_[local]_cod_chemical_formula_sum_orig 'C28 H40 Cl1 Cu2 F18 N8 P3'
_chemical_formula_weight         1086.12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.428(4)
_cell_length_b                   12.721(3)
_cell_length_c                   12.526(6)
_cell_volume                     2381.7(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.304
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             1092
_[local]_cod_data_source_file    pa0275.cif
_[local]_cod_data_source_block   pa0275a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .3855(5) .2873(7) .2683(7)
C(2) .3086(7) .30300(10) .1678(8)
C(3) .2343(7) .23200(10) .14600(10)
C(4) .2430(6) .1519(9) .2288(8)
C(5) .3200(5) .1471(7) .3252(8)
C(6) .4681(6) .3540(8) .2957(8)
C(7) .5467(6) .2853(9) .3055(8)
Cl .500 .000 .500
Cu .500 .19890(10) .500
F(1) 1.0557(5) .000 1.1385(6)
F(2) .9091(5) .000 1.0147(7)
F(3) 1.000 -0.1214(7) 1.000
F(7) .6693(5) .000 .4020(10)
F(8) .7975(7) .000 .5668(8)
F(9) .8764(5) .000 .4623(9)
F(10) .7735(4) .1232(4) .4311(7)
F(11) .750 .000 .2958(8)
N(1) .3896(4) .2114(5) .3457(6)
N(2) .5793(4) .2189(6) .4126(6)
P(2) 1.000 .000 1.000
P(3) .7738(2) .000 .4301(3)
H1 .3062 .3578 .1053
H2 .1750 .2466 .0686
H3 .1874 .1077 .2077
H4 .3233 .0915 .3854
H5 .5944 .1456 .3914
H6 .6384 .2545 .4713
H7 .4826 .3919 .3718
H8 .4539 .4062 .2272
H9 .5274 .2330 .2335
H10 .5983 .3306 .3060
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu Cl 2.5300(10)
Cu N(1) 2.030(5)
Cu N(2) 2.039(8)
N(1) C(1) 1.350(10)
N(1) C(5) 1.340(10)
N(2) C(7) 1.480(10)
C(1) C(2) 1.380(10)
C(1) C(6) 1.510(10)
C(2) C(3) 1.45(2)
C(3) C(4) 1.41(2)
C(4) C(5) 1.340(10)
C(6) C(7) 1.520(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Cu N(2) 89.8(3)
Cu Cl Cu 180.0
N(1) Cu N(2') 89.1(3)
N(2) Cu N(1') 89.1(3)
N(1) Cu N(1') 171.1(3)
N(2) Cu N(2') 165.7(3)
Cu N(1) C(5) 119.1(6)
Cu N(1) C(1) 119.7(5)
Cu N(2) C(7) 119.2(6)
N(1') Cu N(2') 89.8(3)
C(1) N(1) C(5) 121.1(6)
N(1) C(1) C(6) 117.8(6)
N(1) C(5) C(4) 123.7(9)
C(1) C(2) C(3) 117.50(10)
N(2) C(7) C(6) 111.8(9)
C(3) C(4) C(5) 117.6(9)
C(2) C(3) C(4) 119.5(8)
C(1) C(6) C(7) 110.4(8)
N(1) C(1) C(2) 120.8(9)
C(2) C(1) C(6) 121.3(9)
_cod_database_code 2000596