#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004564.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_2004564
loop_
_publ_author_name
'Yu, P.'
'Zhuang, B.'
'Huang, L.'
'Pan, B.'
_publ_section_title
;
 Tetraethylammonium
 Tris(pyridine-2-thiolato-S,N)cobalt(II),
 (Et₄N)[Co(2-S-C₅H₄N)₃]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              630
_journal_page_last               632
_journal_paper_doi               10.1107/S0108270195010596
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C8 H20 N1)[Co (C5 H4 N1 S1)3]'
_chemical_formula_sum            'C23 H32 Co N4 S3'
_chemical_formula_weight         519.66
_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'
_atom_type_scat_source           'Cromer & Waber (1974) and IntTabIV'
_cell_angle_alpha                90
_cell_angle_beta                 104.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.223(6)
_cell_length_b                   9.321(3)
_cell_length_c                   18.792(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    260
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     2578.4(16)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5036
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.91
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.35(7)
_refine_diff_density_min         -0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4840
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²) + (0.020Fₒ)² + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3290
_reflns_number_total             4840
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1185.cif
_cod_data_source_block           as1185a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
(0.020F~o~)^2^ + 1.0]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~^2^) + (0.020F~o~)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2578.4
_cod_database_code               2004564
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_B_iso_or_equiv
Co 0.74957(3) 0.05791(6) 0.14480(3) 2.97(1)
S(1) 0.83261(7) -0.1416(1) 0.09395(6) 3.68(2)
S(2) 0.77890(9) -0.0345(1) 0.27662(6) 4.53(3)
S(3) 0.71880(7) 0.2598(1) 0.04728(6) 3.72(2)
N(1) 0.6626(2) -0.1017(3) 0.0877(2) 2.96(7)
N(2) 0.6542(2) 0.1346(4) 0.2018(2) 3.51(7)
N(3) 0.8509(2) 0.2155(3) 0.1628(2) 2.90(7)
N(4) 0.8007(2) 0.5094(3) 0.3570(2) 2.80(6)
C(11) 0.7201(3) -0.1947(4) 0.0674(2) 2.79(8)
C(12) 0.6864(3) -0.3189(4) 0.0287(2) 3.81(9)
C(13) 0.5951(3) -0.3451(5) 0.0106(3) 4.5(1)
C(14) 0.5369(3) -0.2483(6) 0.0293(2) 4.4(1)
C(15) 0.5729(3) -0.1279(5) 0.0685(2) 3.92(9)
C(21) 0.6833(3) 0.0676(5) 0.2685(2) 3.76(9)
C(22) 0.6351(4) 0.0894(6) 0.3219(3) 5.7(1)
C(23) 0.5600(3) 0.1759(7) 0.3064(3) 6.8(1)
C(24) 0.5311(3) 0.2412(7) 0.2393(3) 6.4(1)
C(25) 0.5802(3) 0.2192(5) 0.1884(3) 4.7(1)
C(31) 0.8226(2) 0.3056(4) 0.1050(2) 2.92(8)
C(32) 0.8771(3) 0.4225(5) 0.0966(3) 4.3(1)
C(33) 0.9567(3) 0.4468(5) 0.1489(3) 4.8(1)
C(34) 0.9841(3) 0.3563(5) 0.2084(3) 4.3(1)
C(35) 0.9299(3) 0.2415(5) 0.2127(2) 3.52(9)
C(41) 0.8245(3) 0.3892(5) 0.4128(2) 3.56(9)
C(42) 0.8948(3) 0.2836(5) 0.4022(3) 4.9(1)
C(43) 0.7365(3) 0.6111(5) 0.3813(2) 3.70(9)
C(44) 0.6479(3) 0.5461(6) 0.3858(3) 4.8(1)
C(45) 0.7563(3) 0.4456(5) 0.2819(2) 3.62(9)
C(46) 0.7211(4) 0.5511(6) 0.2206(2) 5.1(1)
C(47) 0.8844(3) 0.5924(5) 0.3519(2) 4.1(1)
C(48) 0.9413(3) 0.6495(6) 0.4232(3) 5.7(1)
H(12) 0.727 -0.385 0.015 4.9
H(13) 0.572 -0.431 -0.015 5.7
H(14) 0.473 -0.266 0.016 5.7
H(15) 0.533 -0.061 0.082 5.0
H(22) 0.655 0.043 0.369 7.3
H(23) 0.528 0.190 0.344 8.9
H(24) 0.479 0.300 0.228 8.4
H(25) 0.561 0.265 0.142 6.0
H(32) 0.859 0.484 0.054 5.4
H(33) 0.993 0.528 0.143 6.1
H(34) 1.039 0.374 0.244 5.6
H(35) 0.949 0.177 0.253 4.5
H(411) 0.770 0.337 0.411 4.5
H(412) 0.846 0.431 0.460 4.5
H(421) 0.904 0.213 0.440 6.3
H(422) 0.874 0.238 0.356 6.3
H(423) 0.950 0.332 0.405 6.3
H(431) 0.724 0.689 0.348 4.7
H(432) 0.766 0.647 0.429 4.7
H(441) 0.612 0.618 0.402 6.2
H(442) 0.616 0.512 0.339 6.2
H(443) 0.659 0.470 0.420 6.2
H(451) 0.707 0.388 0.287 4.6
H(452) 0.800 0.387 0.268 4.6
H(461) 0.695 0.500 0.176 6.5
H(462) 0.676 0.610 0.233 6.5
H(463) 0.770 0.609 0.214 6.5
H(471) 0.865 0.671 0.320 5.3
H(472) 0.922 0.531 0.332 5.3
H(481) 0.992 0.700 0.415 7.2
H(482) 0.906 0.713 0.444 7.2
H(483) 0.962 0.573 0.456 7.2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Co S(2) 97.82(4) yes
S(1) Co S(3) 106.32(4) yes
S(1) Co N(1) 66.54(9) yes
S(1) Co N(2) 153.1(2) yes
S(1) Co N(3) 98.98(9) yes
S(2) Co S(3) 152.75(5) yes
S(2) Co N(1) 100.90(10) yes
S(2) Co N(2) 66.4(2) yes
S(2) Co N(3) 98.00(10) yes
S(3) Co N(1) 100.20(10) yes
S(3) Co N(2) 95.1(2) yes
S(3) Co N(3) 66.20(10) yes
N(1) Co N(2) 94.20(10) yes
N(1) Co N(3) 157.50(10) yes
N(2) Co N(3) 104.50(10) yes
Co S(1) C(11) 76.70(10) yes
Co S(2) C(21) 78.0(2) yes
Co S(3) C(31) 76.30(10) yes
Co N(1) C(11) 103.2(2) yes
Co N(1) C(15) 137.2(3) yes
C(11) N(1) C(15) 119.6(4) yes
Co N(2) C(21) 101.8(3) yes
Co N(2) C(25) 138.3(3) yes
C(21) N(2) C(25) 119.9(4) yes
Co N(3) C(31) 103.6(3) yes
Co N(3) C(35) 136.9(3) yes
C(31) N(3) C(35) 119.5(4) yes
C(41) N(4) C(43) 108.2(4) yes
C(41) N(4) C(45) 108.9(13) yes
C(41) N(4) C(47) 111.4(3) yes
C(43) N(4) C(45) 110.9(3) yes
C(43) N(4) C(47) 108.5(3) yes
C(45) N(4) C(47) 108.9(4) yes
S(1) C(11) N(1) 113.5(3) yes
S(1) C(11) C(12) 126.4(3) yes
N(1) C(11) C(12) 120.0(4) yes
C(11) C(12) C(13) 119.6(4) yes
C(12) C(13) C(14) 120.1(4) yes
C(13) C(14) C(15) 118.5(4) yes
N(1) C(15) C(14) 122.1(4) yes
S(2) C(21) N(2) 113.8(4) yes
S(2) C(21) C(22) 127.3(4) yes
N(2) C(21) C(22) 119.0(5) yes
C(21) C(22) C(23) 119.7(5) yes
C(22) C(23) C(24) 120.9(6) yes
C(23) C(24) C(25) 118.1(6) yes
N(2) C(25) C(24) 122.4(5) yes
S(3) C(31) N(3) 113.8(3) yes
S(3) C(31) C(32) 126.5(4) yes
N(3) C(31) C(32) 119.8(4) yes
C(31) C(32) C(33) 119.3(4) yes
C(32) C(33) C(34) 120.7(4) yes
C(33) C(34) C(35) 117.7(4) yes
N(3) C(35) C(34) 123.1(4) yes
N(4) C(41) C(42) 116.4(4) yes
N(4) C(43) C(44) 115.0(4) yes
N(4) C(45) C(46) 116.2(4) yes
N(4) C(47) C(48) 115.5(4) yes
C(11) C(12) H(12) 120.4(5) no
C(13) C(12) H(12) 120.0(5) no
C(12) C(13) H(13) 119.7(5) no
C(14) C(13) H(13) 120.2(5) no
C(13) C(14) H(14) 120.0(5) no
C(15) C(14) H(14) 121.5(5) no
N(1) C(15) H(15) 119.4(5) no
C(14) C(15) H(15) 118.5(4) no
C(21) C(22) H(22) 119.8(6) no
C(23) C(22) H(22) 120.6(6) no
C(22) C(23) H(23) 118.5(8) no
C(24) C(23) H(23) 120.6(7) no
C(23) C(24) H(24) 120.9(6) no
C(25) C(24) H(24) 121.0(8) no
N(2) C(25) H(25) 118.7(5) no
C(24) C(25) H(25) 118.8(6) no
C(31) C(32) H(32) 120.0(5) no
C(33) C(32) H(32) 120.8(5) no
C(32) C(33) H(33) 118.6(5) no
C(34) C(33) H(33) 120.7(6) no
C(33) C(34) H(34) 120.4(6) no
C(35) C(34) H(34) 121.9(5) no
N(3) C(35) H(35) 118.6(4) no
C(34) C(35) H(35) 118.3(4) no
H(422) C(42) H(423) 110.1(5) no
N(4) C(43) H(431) 108.3(4) no
N(4) C(43) H(432) 108.0(4) no
C(44) C(43) H(431) 108.1(4) no
C(44) C(43) H(432) 108.0(5) no
H(431) C(43) H(432) 109.2(4) no
C(43) C(44) H(441) 109.2(5) no
C(43) C(44) H(442) 109.6(4) no
C(43) C(44) H(443) 109.4(4) no
H(441) C(44) H(442) 109.6(5) no
H(441) C(44) H(443) 109.0(5) no
H(442) C(44) H(443) 110.6(6) no
N(4) C(45) H(451) 107.9(4) no
N(4) C(45) H(452) 107.8(4) no
C(46) C(45) H(451) 107.6(4) no
C(46) C(45) H(452) 107.7(4) no
H(451) C(45) H(452) 109.5(4) no
C(45) C(46) H(461) 109.4(5) no
C(45) C(46) H(462) 109.7(4) no
C(45) C(46) H(463) 109.6(5) no
H(461) C(46) H(462) 109.3(5) no
H(461) C(46) H(463) 109.1(5) no
H(462) C(46) H(463) 109.7(5) no
N(4) C(47) H(471) 108.1(5) no
N(4) C(41) H(411) 107.9(4) no
N(4) C(41) H(412) 108.1(4) no
C(42) C(41) H(411) 107.5(4) no
C(42) C(41) H(412) 107.6(4) no
H(411) C(41) H(412) 109.2(4) no
C(41) C(42) H(421) 109.2(5) no
C(41) C(42) H(422) 109.6(4) no
C(41) C(42) H(423) 109.4(5) no
H(421) C(42) H(422) 109.4(5) no
H(421) C(42) H(423) 109.2(5) no
N(4) C(47) H(472) 108.0(5) no
C(48) C(47) H(471) 107.7(5) no
C(48) C(47) H(472) 107.5(5) no
H(471) C(47) H(472) 109.9(4) no
C(47) C(48) H(481) 109.8(5) no
C(47) C(48) H(482) 109.6(5) no
C(47) C(48) H(483) 109.9(5) no
H(481) C(48) H(482) 109.1(6) no
H(481) C(48) H(483) 109.5(6) no
H(482) C(48) H(483) 109.1(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co S(1) 2.5660(10) yes
Co S(2) 2.5520(10) yes
Co S(3) 2.5850(10) yes
Co N(1) 2.096(3) yes
Co N(2) 2.135(3) yes
Co N(3) 2.094(3) yes
S(1) C(11) 1.730(4) yes
S(2) C(21) 1.713(5) yes
S(3) C(31) 1.727(4) yes
N(1) C(11) 1.354(5) yes
N(1) C(15) 1.342(5) yes
N(2) C(21) 1.369(6) yes
N(2) C(25) 1.345(6) yes
N(3) C(31) 1.354(5) yes
N(3) C(35) 1.345(5) yes
N(4) C(41) 1.515(5) yes
N(4) C(43) 1.514(5) yes
N(4) C(45) 1.520(6) yes
N(4) C(47) 1.514(5) yes
C(11) C(12) 1.394(6) yes
C(12) C(13) 1.366(7) yes
C(13) C(14) 1.371(7) yes
C(14) C(15) 1.377(7) yes
C(21) C(22) 1.401(6) yes
C(22) C(23) 1.367(9) yes
C(23) C(24) 1.368(8) yes
C(24) C(25) 1.372(7) yes
C(31) C(32) 1.401(6) yes
C(32) C(33) 1.370(7) yes
C(33) C(34) 1.378(7) yes
C(34) C(35) 1.367(6) yes
C(41) C(42) 1.503(6) yes
C(43) C(44) 1.501(7) yes
C(45) C(46) 1.506(7) yes
C(47) C(48) 1.495(7) yes
C(12) H(12) 0.953(4) no
C(13) H(13) 0.954(5) no
C(14) H(14) 0.951(4) no
C(15) H(15) 0.948(5) no
C(22) H(22) 0.962(6) no
C(23) H(23) 0.954(5) no
C(24) H(24) 0.950(6) no
C(25) H(25) 0.956(6) no
C(32) H(32) 0.961(5) no
C(33) H(33) 0.956(5) no
C(34) H(34) 0.944(4) no
C(35) H(35) 0.947(4) no
C(41) H(411) 0.951(4) no
C(41) H(412) 0.951(4) no
C(42) H(421) 0.956(5) no
C(42) H(422) 0.945(5) no
C(42) H(423) 0.948(6) no
C(43) H(431) 0.947(5) no
C(43) H(432) 0.955(4) no
C(44) H(441) 0.955(5) no
C(44) H(442) 0.944(6) no
C(44) H(443) 0.951(6) no
C(45) H(451) 0.950(4) no
C(45) H(452) 0.950(4) no
C(46) H(461) 0.955(5) no
C(46) H(462) 0.948(6) no
C(46) H(463) 0.950(6) no
C(47) H(471) 0.948(5) no
C(47) H(472) 0.947(5) no
C(48) H(481) 0.950(5) no
C(48) H(482) 0.955(6) no
C(48) H(483) 0.950(7) no
