#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004902.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_2004902
loop_
_publ_author_name
'Xiong, R.-G.'
'Zuo, J.-L.'
'You, X.-Z.'
'Huang, X.-Y.'
_publ_section_title
;
 <i>trans</i>-Bis(<i>O</i>-ethyl
 dithiocarbonato-<i>S</i>,<i>S</i>')bis(isoquinoline)nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1157
_journal_page_last               1159
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 H5 O S2)2 (C9 H7 N)2]'
_chemical_formula_sum            'C24 H24 N2 Ni O2 S4'
_chemical_formula_weight         559.41
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.644(6)
_cell_length_b                   15.644(4)
_cell_length_c                   23.085(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      10.43
_cell_volume                     5289(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2586
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type
'empirical (\y scans; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       column
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1550
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    w=1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1550
_reflns_number_total             2586
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    mu1212.cif
_[local]_cod_data_source_block   mu1212a
_[local]_cod_cif_authors_sg_H-M  'C c c a '
_[local]_cod_cif_authors_sg_Hall '-C 2b 2ac'
_cod_original_cell_volume        5288(4)
_cod_database_code               2004902
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,-z
x,-y,1/2+z
1/2-x,y,1/2+z
-x,-y,-z
1/2-x,-y,z
-x,y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2+y,z
x,1/2+y,-z
1/2+x,1/2-y,1/2+z
-x,1/2+y,1/2+z
1/2-x,1/2-y,-z
-x,1/2-y,z
1/2-x,1/2+y,1/2-z
x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni 0.0 .25 0.11481(4)
S(1) -0.11580(10) 0.19240(10) 0.18001(7)
S(2) -0.12230(10) 0.19290(10) 0.05257(7)
O -0.2525(4) 0.1345(3) 0.1262(2)
N 0.0649(3) 0.1308(3) 0.1153(2)
C(1) 0.0847(4) 0.0877(4) 0.0652(2)
C(2) 0.1185(4) 0.0071(4) 0.0644(3)
C(3) 0.1355(4) -0.0362(3) 0.1166(3)
C(4) 0.1693(5) -0.1212(4) 0.1202(3)
C(5) 0.1820(5) -0.1579(4) 0.1726(4)
C(6) 0.1646(6) -0.1143(4) 0.2234(3)
C(7) 0.1325(5) -0.0327(4) 0.2219(3)
C(8) 0.1170(4) 0.0069(3) 0.1681(3)
C(9) 0.0819(4) 0.0914(3) 0.1643(2)
C(10) -0.1686(4) 0.1697(3) 0.1189(3)
C(11) -0.3053(7) 0.1180(5) 0.0777(3)
C(12) -0.3956(6) 0.0816(9) 0.1022(3)
H(1) 0.0740 0.1159 0.0292
H(2) 0.1302 -0.0204 0.0285
H(3) 0.1827 -0.1521 0.0857
H(4) 0.2030 -0.2151 0.1745
H(5) 0.1748 -0.1411 0.2598
H(6) 0.1204 -0.0025 0.2571
H(7) 0.0695 0.1210 0.1995
H(8) -0.3168 0.1693 0.0566
H(9) -0.2773 0.0775 0.0532
H(10) -0.4236 0.1236 0.1268
H(11) -0.4365 0.0695 0.0710
H(12) -0.3840 0.0317 0.1235
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N Ni N 14 . 179.4(3) yes
S(1) Ni S(2) 14 14 73.74(6) yes
N Ni S(1) . 14 89.00(10) yes
S(2) Ni S(2) 14 . 108.70(10) yes
S(2) Ni S(1) 14 . 177.32(7) yes
S(1) Ni S(1) . 14 103.90(10) yes
Ni S(1) C(10) . . 83.0(2) yes
S(1) C(10) S(2) . . 122.3(4) yes
S(1) Ni S(2) . . 73.74(6) yes
N Ni S(2) . . 90.60(10) yes
S(1) Ni S(2) 14 . 177.32(8) yes
N Ni S(1) 14 . 90.60(10) yes
S(2) Ni N 14 14 90.50(10) yes
S(1) Ni N 14 14 89.00(10) yes
Ni S(2) C(10) . . 81.0(2) yes
N Ni S(1) . . 89.00(10) no
N Ni S(2) . . 89.80(10) no
N Ni S(2) . . 89.80(10) no
C(10) O C(11) . . 118.7(6) no
C(9) N C(1) . . 117.2(4) no
C(9) N Ni . . 120.7(4) no
C(1) N Ni . . 122.0(4) no
C(2) C(1) N . . 123.1(5) no
C(1) C(2) C(3) . . 120.2(5) no
C(8) C(3) C(2) . . 117.7(5) no
C(8) C(3) C(4) . . 118.0(6) no
C(2) C(3) C(4) . . 124.3(6) no
C(5) C(4) C(3) . . 119.9(7) no
C(4) C(5) C(6) . . 121.6(6) no
C(7) C(6) C(5) . . 120.4(7) no
C(6) C(7) C(8) . . 119.4(7) no
C(3) C(8) C(7) . . 120.7(6) no
C(3) C(8) C(9) . . 117.9(5) no
C(7) C(8) C(9) . . 121.5(6) no
N C(9) C(8) . . 124.0(5) no
O C(10) S(1) . . 113.9(5) no
O C(10) S(2) . . 123.8(5) no
O C(11) C(12) . . 104.5(6) no
H(1) C(1) C(2) . . 118.64 no
H(1) C(1) N . . 118.27 no
H(2) C(2) C(1) . . 120.01 no
H(2) C(2) C(3) . . 119.81 no
H(3) C(4) C(5) . . 120.24 no
H(3) C(4) C(3) . . 119.89 no
H(4) C(5) C(4) . . 119.20 no
H(4) C(5) C(6) . . 119.15 no
H(5) C(6) C(7) . . 119.37 no
H(5) C(6) C(5) . . 120.24 no
H(6) C(7) C(6) . . 120.41 no
H(6) C(7) C(8) . . 120.21 no
H(7) C(9) N . . 118.00 no
H(7) C(9) C(8) . . 117.96 no
H(9) C(11) H(8) . . 109.69 no
H(9) C(11) O . . 111.60 no
H(9) C(11) C(12) . . 110.10 no
H(8) C(11) O . . 110.71 no
H(8) C(11) C(12) . . 110.16 no
H(12) C(12) H(11) . . 110.0 no
H(12) C(12) H(10) . . 109.69 no
H(12) C(12) C(11) . . 110.08 no
H(11) C(12) H(10) . . 108.27 no
H(11) C(12) C(11) . . 109.48 no
H(10) C(12) C(11) . . 109.30 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni N . 2.091(4) yes
Ni S(1) . 2.440(2) yes
Ni S(1) 14 2.440(2) yes
S(1) C(10) . 1.648(7) yes
O C(10) . 1.358(7) yes
N C(9) . 1.313(6) yes
Ni N 14 2.091(4) yes
Ni S(2) . 2.464(2) yes
Ni S(2) 14 2.466(2) yes
S(2) C(10) . 1.713(7) yes
O C(11) . 1.384(8) yes
N C(1) . 1.370(7) yes
C(1) C(2) . 1.355(8) no
C(2) C(3) . 1.405(8) no
C(3) C(8) . 1.393(8) no
C(3) C(4) . 1.420(8) no
C(4) C(5) . 1.350(10) no
C(5) C(6) . 1.380(10) no
C(6) C(7) . 1.361(8) no
C(7) C(8) . 1.407(8) no
C(8) C(9) . 1.420(7) no
C(11) C(12) . 1.550(10) no
C(1) H(1) . 0.952 no
C(2) H(2) . 0.948 no
C(4) H(3) . 0.952 no
C(5) H(4) . 0.946 no
C(6) H(5) . 0.951 no
C(7) H(6) . 0.955 no
C(9) H(7) . 0.952 no
C(11) H(9) . 0.943 no
C(11) H(8) . 0.955 no
C(12) H(12) . 0.939 no
C(12) H(11) . 0.955 no
C(12) H(10) . 0.959 no