#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000544.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_2000544
loop_
_publ_author_name
'Blake, A. J.'
'Halcrow, M. A.'
'Schr\"oder, M.'
_publ_section_title
;
 Tri-\m-chloro-bis(1,4,7-trithiacyclononane)dinickel(II)
 tetrafluoroborate acetonitrile solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1844
_journal_page_last               1846
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H24 Cl3 Ni2 S6,C2 H3 N1,B1 F4'
_chemical_formula_sum            'C14 H27 B Cl3 F4 N Ni2 S6'
_[local]_cod_chemical_formula_sum_orig 'C14 H27 B1 Cl3 F4 N1 Ni2 S6'
_chemical_formula_weight         712.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.73(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.379(5)
_cell_length_b                   13.790(6)
_cell_length_c                   16.031(6)
_cell_volume                     2697
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.184
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1448
_[local]_cod_data_source_file    ha0100.cif
_[local]_cod_data_source_block   ha0100a
_[local]_cod_cif_authors_sg_H-M  'P 2 1/c'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni(1) .01696(11) .21717(10) .12985(9) .0211(8)
Ni(2) -.16722(11) .30581(11) .01784(9) .0213(8)
Cl(1) .0260(2) .3499(2) .03296(18) .0276(15)
Cl(2) -.1062(2) .1399(2) .01595(18) .0250(15)
Cl(3) -.1400(2) .2980(2) .16926(17) .0303(16)
S(1) -.0062(2) .0875(2) .21974(19) .0278(16)
C(2) .0874(9) .1183(9) .3167(7) .034(3)
C(3) .1006(9) .2258(10) .3291(7) .037(3)
S(4) .1380(2) .2936(2) .24074(18) .0281(16)
C(5) .2721(9) .2415(8) .2324(7) .028(3)
C(6) .2798(9) .2099(9) .1425(7) .033(3)
S(7) .1680(2) .1363(2) .08929(18) .0267(16)
C(8) .1804(10) .0267(9) .1538(8) .035(3)
C(9) .0688(9) -.0065(9) .1720(8) .031(3)
S(11) -.3487(2) .2494(2) .00260(19) .0265(16)
C(12) -.3723(10) .2184(9) -.1073(7) .035(3)
C(13) -.3263(9) .2864(9) -.1675(7) .034(3)
S(14) -.1857(2) .3231(2) -.12998(18) .0261(16)
C(15) -.1940(9) .4543(9) -.1374(7) .035(3)
C(16) -.2655(10) .5018(9) -.0830(7) .038(3)
S(17) -.2302(3) .4663(2) .02592(19) .0297(17)
C(18) -.3617(10) .4402(9) .0533(8) .036(3)
C(19) -.4275(9) .3613(9) .0040(8) .036(3)
B -.4801(11) .4860(12) .2570(10) .039(4)
F(1) -.4367(6) .5092(6) .3422(4) .049(3)
F(2) -.4606(6) .5603(5) .2050(5) .051(3)
F(3) -.4000(11) .4149(10) .2417(8) .048(3)
F(4) -.5915(10) .4805(9) .2576(8) .041(3)
F(5) -.5745(16) .4366(15) .2440(13) .053(3)
F(6) -.4550(15) .3959(13) .2285(11) .041(3)
C(1S) .3402(13) .4773(11) .4449(10) .068(4)
C(2S) .3523(10) .3750(12) .4419(8) .047(3)
N(1S) .3592(9) .2908(10) .4453(8) .060(3)
H(2A) .1667 .0870 .3138 ?
H(2B) .0558 .0882 .3700 ?
H(3A) .0237 .2544 .3416 ?
H(3B) .1636 .2378 .3835 ?
H(5A) .2860 .1790 .2735 ?
H(5B) .3346 .2952 .2524 ?
H(6A) .2839 .2746 .1051 ?
H(6B) .3546 .1689 .1450 ?
H(8A) .2337 .0413 .2130 ?
H(8B) .2153 -.0302 .1205 ?
H(9A) .0194 -.0290 .1131 ?
H(9B) .0816 -.0675 .2148 ?
H(12A) -.4599 .2147 -.1278 ?
H(12B) -.3368 .1477 -.1131 ?
H(13A) -.3296 .2499 -.2275 ?
H(13B) -.3765 .3506 -.1762 ?
H(15A) -.2254 .4730 -.2025 ?
H(15B) -.1122 .4830 -.1198 ?
H(16A) -.2568 .5795 -.0873 ?
H(16B) -.3496 .4817 -.1058 ?
H(18A) -.4097 .5059 .0446 ?
H(18B) -.3488 .4197 .1193 ?
H(19A) -.4988 .3466 .0325 ?
H(19B) -.4532 .3857 -.0603 ?
H(1SA) .3491 .5028 .3827 ?
H(1SB) .3954 .5168 .4922 ?
H(1SC) .2569 .4885 .4544 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) Ni(2) 2.921(2)
Ni(1) Cl(1) 2.416(3)
Ni(1) Cl(2) 2.419(3)
Ni(1) Cl(3) 2.415(3)
Ni(1) S(1) 2.345(3)
Ni(1) S(4) 2.370(3)
Ni(1) S(7) 2.361(3)
Ni(2) Cl(1) 2.440(3)
Ni(2) Cl(2) 2.411(3)
Ni(2) Cl(3) 2.396(3)
Ni(2) S(11) 2.351(3)
Ni(2) S(14) 2.354(3)
Ni(2) S(17) 2.357(3)
S(1) C(2) 1.826(12)
S(1) C(9) 1.836(12)
C(2) C(3) 1.501(17)
C(3) S(4) 1.821(13)
S(4) C(5) 1.834(12)
C(5) C(6) 1.524(17)
C(6) S(7) 1.810(12)
S(7) C(8) 1.822(13)
C(8) C(9) 1.529(17)
S(11) C(12) 1.788(12)
S(11) C(19) 1.828(12)
C(12) C(13) 1.524(17)
C(13) S(14) 1.815(12)
S(14) C(15) 1.815(12)
C(15) C(16) 1.495(17)
C(16) S(17) 1.795(13)
S(17) C(18) 1.793(13)
C(18) C(19) 1.502(17)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Ni(1) Cl(2) 86.58(11)
Cl(1) Ni(1) Cl(3) 86.86(11)
Cl(1) Ni(1) S(1) 175.61(12)
Cl(1) Ni(1) S(4) 93.04(11)
Cl(1) Ni(1) S(7) 93.20(11)
Cl(2) Ni(1) Cl(3) 88.19(11)
Cl(2) Ni(1) S(1) 90.05(11)
Cl(2) Ni(1) S(4) 179.60(12)
Cl(2) Ni(1) S(7) 90.66(11)
Cl(3) Ni(1) S(1) 90.23(11)
Cl(3) Ni(1) S(4) 91.90(11)
Cl(3) Ni(1) S(7) 178.84(12)
S(1) Ni(1) S(4) 90.34(12)
S(1) Ni(1) S(7) 89.65(12)
S(4) Ni(1) S(7) 89.25(11)
Cl(1) Ni(2) Cl(2) 86.21(11)
Cl(1) Ni(2) Cl(3) 86.73(11)
Cl(1) Ni(2) S(11) 175.09(12)
Cl(1) Ni(2) S(14) 90.09(11)
Cl(1) Ni(2) S(17) 95.05(11)
Cl(2) Ni(2) Cl(3) 88.83(11)
Cl(2) Ni(2) S(11) 88.88(11)
Cl(2) Ni(2) S(14) 93.48(11)
Cl(2) Ni(2) S(17) 177.17(12)
Cl(3) Ni(2) S(11) 93.36(11)
Cl(3) Ni(2) S(14) 175.94(12)
Cl(3) Ni(2) S(17) 88.71(11)
S(11) Ni(2) S(14) 90.02(11)
S(11) Ni(2) S(17) 89.86(12)
S(14) Ni(2) S(17) 89.05(12)
Ni(1) Cl(1) Ni(2) 73.96(10)
Ni(1) Cl(2) Ni(2) 74.42(10)
Ni(1) Cl(3) Ni(2) 74.76(10)
Ni(1) S(1) C(2) 102.7(4)
Ni(1) S(1) C(9) 99.2(4)
C(2) S(1) C(9) 103.1(6)
S(1) C(2) C(3) 112.4(8)
C(2) C(3) S(4) 116.2(9)
Ni(1) S(4) C(3) 98.2(4)
Ni(1) S(4) C(5) 103.7(4)
C(3) S(4) C(5) 102.0(5)
S(4) C(5) C(6) 112.5(8)
C(5) C(6) S(7) 116.1(8)
Ni(1) S(7) C(6) 100.6(4)
Ni(1) S(7) C(8) 103.3(4)
C(6) S(7) C(8) 102.3(6)
S(7) C(8) C(9) 111.4(8)
S(1) C(9) C(8) 113.9(8)
Ni(2) S(11) C(12) 100.1(4)
Ni(2) S(11) C(19) 102.8(4)
C(12) S(11) C(19) 102.4(6)
S(11) C(12) C(13) 117.5(9)
C(12) C(13) S(14) 113.7(8)
Ni(2) S(14) C(13) 103.3(4)
Ni(2) S(14) C(15) 99.3(4)
C(13) S(14) C(15) 102.5(6)
S(14) C(15) C(16) 115.5(9)
C(15) C(16) S(17) 112.2(9)
Ni(2) S(17) C(16) 103.4(4)
Ni(2) S(17) C(18) 98.5(4)
C(16) S(17) C(18) 102.2(6)
S(17) C(18) C(19) 116.8(9)
S(11) C(19) C(18) 112.0(8)
_cod_database_code 2000544