#------------------------------------------------------------------------------
#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/48/2004850.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_2004850
loop_
_publ_author_name
'Wen, T.-B.'
'Shi, J.-C.'
'Liu, Q.-T.'
'Kang, B.-S.'
'Wu, B.-M.'
'Mak, T. C. W.'
_publ_section_title
;
 Tris(2-sulfidopyridine <i>N</i>-oxide-<i>O</i>,<i>S</i>)chromium(III)
 Acetone Solvate (1/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1206
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H18 Cr N3 O4 S3'
_chemical_formula_weight         488.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                82.510(10)
_cell_angle_beta                 77.380(10)
_cell_angle_gamma                84.750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3300(10)
_cell_length_b                   9.3390(10)
_cell_length_c                   12.8050(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.5
_cell_volume                     1077.20(19)
_computing_cell_refinement       'Rigaku R-axis software'
_computing_data_collection
'Rigaku R-axis diffractometer (Sato et al., 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Rigaku R-axis'
_diffrn_measurement_method       'Collection method: see text'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3897
_diffrn_reflns_theta_max         27
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       '\c = 0.0012(3)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3225
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F)+0.00001(F)^2^]'
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          3225
_reflns_number_total             3897
_reflns_observed_criterion       F>8\s(F)
_[local]_cod_data_source_file    bm1038.cif
_[local]_cod_data_source_block   CRMPO
_cod_original_cell_volume        1077.2(5)
_cod_database_code               2004850
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr(1) .28392(6) .36461(4) .22978(4) .04470(10)
S(1) .43425(10) .15659(8) .27460(8) .0596(2)
S(2) .16515(10) .38445(9) .40965(8) .0611(2)
S(3) .10054(10) .21935(7) .20725(8) .0598(2)
O(1) .4113(2) .3558(2) .0848(2) .0530(10)
O(2) .4087(2) .5129(2) .2557(2) .0540(10)
O(3) .1615(2) .5240(2) .1671(2) .0510(10)
N(1) .5092(2) .2430(2) .0642(2) .0490(10)
C(1) .5837(3) .2411(2) -.0385(2) .0640(10)
C(2) .6853(3) .1302(3) -.0659(3) .0840(10)
C(3) .7121(3) .0208(3) .0137(3) .0840(10)
C(4) .6375(3) .0262(2) .1170(3) .0690(10)
C(5) .5308(3) .1395(2) .1465(2) .0500(10)
N(2) .3823(2) .5617(2) .3535(2) .0500(10)
C(6) .4717(3) .6637(3) .3658(3) .0670(10)
C(7) .4551(3) .7149(3) .4634(3) .0820(10)
C(8) .3479(3) .6644(3) .5479(3) .0820(10)
C(9) .2555(3) .5630(3) .5341(2) .0690(10)
C(10) .2729(3) .5099(2) .4345(2) .0530(10)
N(3) .0291(2) .4972(2) .1515(2) .0440(10)
C(11) -.0538(3) .6123(2) .1154(2) .0540(10)
C(12) -0.1880(3) .5951(3) .0971(2) .0650(10)
C(13) -0.2427(3) .4600(3) .1155(3) .0680(10)
C(14) -0.1573(3) .3435(3) .1509(2) .0630(10)
C(15) -.0173(3) .3595(2) .1685(2) .0490(10)
C(18) -0.1848(3) -.0161(3) .4128(3) .1250(10)
C(16) -0.1089(3) -0.1305(3) .3502(3) .1130(10)
C(17) .0445(3) -0.1764(3) .3497(3) .1120(10)
O(4) -0.1906(3) -0.1914(3) .2956(3) .1640(10)
H(1A) .5656 .3189 -0.0918 .08
H(2A) .7369 .1270 -0.1392 .08
H(3A) .7835 -0.0578 -0.0040 .08
H(4A) .6570 -0.0491 .1717 .08
H(6A) .5459 .6989 .3058 .08
H(7A) .5177 .7864 .4725 .08
H(8A) .3369 .6982 .6170 .08
H(9A) .1788 .5291 .5928 .08
H(11A) -0.0164 .7069 .1030 .08
H(12A) -0.2454 .6774 .0715 .08
H(13A) -0.3382 .4470 .1030 .08
H(14A) -0.1952 .2492 .1647 .08
H(18A) -0.2845 -0.0007 .4033 .08
H(18B) -0.1844 -0.0455 .4874 .08
H(18C) -0.1357 .0721 .3899 .08
H(17A) .0770 -0.2512 .3034 .08
H(17B) .1033 -0.0948 .3241 .08
H(17C) .0545 -0.2124 .4216 .08
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr(1) 0.0401(2) 0.0513(2) 0.0421(2) -0.0065(2) -0.0096(2) 0.0005(2)
S(1) 0.0607(3) 0.0661(3) 0.0481(3) 0.0047(2) -0.0131(3) 0.0047(2)
S(2) 0.0574(3) 0.0700(3) 0.0501(3) -0.0119(3) 0.0017(3) -0.0017(2)
S(3) 0.0579(3) 0.0489(2) 0.0744(3) -0.0125(2) -0.0179(3) -0.0003(2)
O(1) 0.0490(10) 0.0620(10) 0.0460(10) 0.0000(10) -0.0090(10) 0.0030(10)
O(2) 0.0520(10) 0.0700(10) 0.0430(10) -0.0160(10) -0.0100(10) -0.0040(10)
O(3) 0.0410(10) 0.0500(10) 0.0660(10) -0.0100(10) -0.0200(10) 0.0020(10)
N(1) 0.0460(10) 0.0510(10) 0.0490(10) -0.0110(10) -0.0080(10) -0.0050(10)
C(1) 0.0740(10) 0.0670(10) 0.0480(10) -0.0190(10) -0.0010(10) -0.0080(10)
C(2) 0.0870(10) 0.0870(10) 0.0690(10) -0.0100(10) 0.0150(10) -0.0280(10)
C(3) 0.0810(10) 0.0620(10) 0.0990(10) 0.0020(10) 0.0080(10) -0.0240(10)
C(4) 0.0670(10) 0.0530(10) 0.0850(10) -0.0050(10) -0.0090(10) -0.0100(10)
C(5) 0.0490(10) 0.0500(10) 0.0530(10) -0.0080(10) -0.0130(10) -0.0070(10)
N(2) 0.0460(10) 0.0540(10) 0.0540(10) 0.0010(10) -0.0200(10) -0.0040(10)
C(6) 0.0590(10) 0.0690(10) 0.0810(10) -0.0110(10) -0.0270(10) -0.0080(10)
C(7) 0.0890(10) 0.0740(10) 0.0970(10) 0.0020(10) -0.0440(10) -0.0300(10)
C(8) 0.1000(10) 0.0870(10) 0.0700(10) 0.0150(10) -0.0360(10) -0.0290(10)
C(9) 0.0790(10) 0.0740(10) 0.0530(10) 0.0100(10) -0.0150(10) -0.0080(10)
C(10) 0.0490(10) 0.0570(10) 0.0490(10) 0.0060(10) -0.0120(10) -0.0010(10)
N(3) 0.0380(10) 0.0520(10) 0.0420(10) -0.0080(10) -0.0070(10) -0.0070(10)
C(11) 0.0520(10) 0.0570(10) 0.0570(10) -0.0010(10) -0.0180(10) -0.0060(10)
C(12) 0.0490(10) 0.0770(10) 0.0720(10) 0.0060(10) -0.0210(10) -0.0130(10)
C(13) 0.0450(10) 0.0890(10) 0.0790(10) -0.0060(10) -0.0200(10) -0.0250(10)
C(14) 0.0530(10) 0.0730(10) 0.0690(10) -0.0190(10) -0.0100(10) -0.0180(10)
C(15) 0.0440(10) 0.0590(10) 0.0450(10) -0.0130(10) -0.0060(10) -0.0090(10)
C(18) 0.1250(10) 0.0860(10) 0.1430(10) 0.0080(10) 0.0070(10) 0.0010(10)
C(16) 0.1410(10) 0.0900(10) 0.0870(10) 0.0340(10) -0.0060(10) 0.0080(10)
C(17) 0.1260(10) 0.0820(10) 0.0990(10) 0.0090(10) 0.0160(10) 0.0210(10)
O(4) 0.2000(10) 0.1780(10) 0.1220(10) 0.0420(10) -0.0520(10) -0.0570(10)
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) Cr(1) S(2) 93.80(10) yes
S(1) Cr(1) S(3) 91.30(10) yes
S(2) Cr(1) S(3) 91.20(10) yes
S(1) Cr(1) O(1) 82.90(10) yes
S(2) Cr(1) O(1) 171.20(10) yes
S(3) Cr(1) O(1) 97.00(10) yes
S(1) Cr(1) O(2) 97.60(10) yes
S(2) Cr(1) O(2) 83.40(10) yes
S(3) Cr(1) O(2) 169.80(10) yes
O(1) Cr(1) O(2) 89.00(10) yes
S(1) Cr(1) O(3) 169.60(10) yes
S(2) Cr(1) O(3) 95.30(10) yes
S(3) Cr(1) O(3) 83.50(10) yes
O(1) Cr(1) O(3) 88.80(10) yes
O(2) Cr(1) O(3) 88.40(10) yes
Cr(1) S(1) C(5) 96.60(10) yes
Cr(1) S(2) C(10) 97.40(10) yes
Cr(1) S(3) C(15) 96.70(10) yes
Cr(1) O(1) N(1) 120.70(10) yes
Cr(1) O(2) N(2) 119.40(10) yes
Cr(1) O(3) N(3) 119.40(10) yes
O(1) N(1) C(1) 116.6(2) no
O(1) N(1) C(5) 119.7(2) no
C(1) N(1) C(5) 123.7(2) no
N(1) C(1) C(2) 120.1(2) no
C(1) C(2) C(3) 119.2(3) no
C(2) C(3) C(4) 119.7(2) no
C(3) C(4) C(5) 121.8(2) no
S(1) C(5) N(1) 119.5(2) no
S(1) C(5) C(4) 125.0(2) no
N(1) C(5) C(4) 115.5(2) no
O(2) N(2) C(6) 116.5(2) no
O(2) N(2) C(10) 120.9(2) no
C(6) N(2) C(10) 122.6(2) no
N(2) C(6) C(7) 120.0(2) no
C(6) C(7) C(8) 119.6(3) no
C(7) C(8) C(9) 120.1(3) no
C(8) C(9) C(10) 120.4(2) no
S(2) C(10) N(2) 118.8(2) no
S(2) C(10) C(9) 123.9(2) no
N(2) C(10) C(9) 117.3(2) no
O(3) N(3) C(11) 116.7(2) no
O(3) N(3) C(15) 121.3(2) no
C(11) N(3) C(15) 122.0(2) no
N(3) C(11) C(12) 120.7(2) no
C(11) C(12) C(13) 120.2(2) no
C(12) C(13) C(14) 118.8(3) no
C(13) C(14) C(15) 121.6(2) no
S(3) C(15) N(3) 118.4(2) no
S(3) C(15) C(14) 124.9(2) no
N(3) C(15) C(14) 116.7(2) no
C(18) C(16) C(17) 121.4(3) no
C(18) C(16) O(4) 115.6(3) no
C(17) C(16) O(4) 122.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr(1) S(1) 2.3730(10) yes
Cr(1) S(2) 2.3510(10) yes
Cr(1) S(3) 2.3650(10) yes
Cr(1) O(1) 1.981(2) yes
Cr(1) O(2) 1.992(2) yes
Cr(1) O(3) 1.986(2) yes
S(1) C(5) 1.710(3) yes
S(2) C(10) 1.713(3) yes
S(3) C(15) 1.725(2) yes
O(1) N(1) 1.344(3) yes
O(2) N(2) 1.352(3) yes
O(3) N(3) 1.344(3) yes
N(1) C(1) 1.349(3) no
N(1) C(5) 1.370(3) no
C(1) C(2) 1.365(3) no
C(2) C(3) 1.392(4) no
C(3) C(4) 1.358(4) no
C(4) C(5) 1.415(3) no
N(2) C(6) 1.368(4) no
N(2) C(10) 1.360(3) no
C(6) C(7) 1.368(5) no
C(7) C(8) 1.368(4) no
C(8) C(9) 1.389(4) no
C(9) C(10) 1.400(4) no
N(3) C(11) 1.358(3) no
N(3) C(15) 1.369(3) no
C(11) C(12) 1.350(4) no
C(12) C(13) 1.378(4) no
C(13) C(14) 1.376(3) no
C(14) C(15) 1.397(4) no
C(18) C(16) 1.456(4) no
C(16) C(17) 1.455(4) no
C(16) O(4) 1.346(5) no
_journal_paper_doi 10.1107/S0108270195014958