#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/32/2003280.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_2003280
loop_
_publ_author_name
'Xu, Y.-J.'
'Kang, B.-S.'
'Chen, X.-T.'
'Huang, L.-R.'
_publ_section_title
;
 fac-[Co(C₅H₄NOS)₃].H₂O. 1/2CH₃OH and
 fac-[Co(C₅H₄NOS)₃]. 1/3CH₃OH
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              370
_journal_page_last               374
_journal_paper_doi               10.1107/S0108270194006207
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Crystallized from methanol'
_chemical_formula_moiety         'C15 H12 Co1 N3 O3 S3,0.3(C1 H4 O1)'
_chemical_formula_sum            'C16 H13 Co N3 O4 S3'
_chemical_formula_weight         448.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber 1974'
_cell_angle_alpha                90
_cell_angle_beta                 95.87(4)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.997(11)
_cell_length_b                   9.094(5)
_cell_length_c                   27.594(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     5491(4)
_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  0.046
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10629
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       cubes
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     694
_refine_ls_number_reflns         5523
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ²) + (0.010Fₒ)² +1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          5535
_reflns_number_total             10614
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1088.cif
_cod_data_source_block           mu1088_structure_2_of_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
(0.010F~o~)^2^ +1]' 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^) + (0.010F~o~)^2^ +1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5490.8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H13 Co1 N3 O4 S3'
_cod_database_code               2003280
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_attached_hydrogens
Co(1) .78735(5) .0729(1) .63754(4) 2.46(2) 0
Co(2) 1.05291(5) -.1179(1) .88477(4) 2.98(2) 0
Co(3) .41979(5) .2285(1) .86907(4) 2.71(2) 0
S(11) .8056(1) .2775(3) .67997(8) 3.24(5) 0
S(12) .7584(1) -.0458(3) .70088(8) 3.10(5) 0
S(13) .6926(1) .1468(3) .61818(9) 3.34(5) 0
S(21) .9554(1) -.1681(3) .8836(1) 4.06(6) 0
S(22) 1.0486(1) .0185(3) .95033(9) 3.61(5) 0
S(23) 1.0758(1) -.3205(3) .92733(9) 4.40(6) 0
S(31) .4332(1) .1482(3) .94483(9) 3.80(5) 0
S(32) .3570(1) .0442(3) .84933(9) 3.65(5) 0
S(33) .3430(1) .3726(3) .88365(8) 3.70(5) 0
O(11) .8219(3) .1739(6) .5832(2) 3.1(1) 0
O(12) .8689(2) -.0098(6) .6537(2) 3.2(1) 0
O(13) .7676(3) -.0934(6) .5941(2) 3.4(1) 0
O(21) 1.0303(3) .0432(7) .8406(2) 3.8(1) 0
O(22) 1.1382(3) -.0536(7) .8845(2) 3.9(1) 0
O(23) 1.0640(3) -.2314(7) .8266(2) 3.7(1) 0
O(31) .4823(3) .3745(6) .8877(2) 3.1(1) 0
O(32) .4850(3) .1078(6) .8495(2) 3.3(1) 0
O(33) .4124(3) .3108(6) .8037(2) 3.0(1) 0
N(11) .8331(3) .3184(7) .5901(2) 2.7(1) 0
N(12) .8752(3) -.1051(7) .6917(2) 2.6(1) 0
N(13) .7076(3) -.1204(8) .5846(2) 3.5(2) 0
N(21) .9705(3) .0721(8) .8327(3) 3.5(2) 0
N(22) 1.1596(3) .0364(9) .9218(3) 3.7(2) 0
N(23) 1.0807(3) -.3737(8) .8331(3) 3.3(2) 0
N(31) .5124(3) .3601(7) .9325(2) 2.8(1) 0
N(32) .4716(3) -.0359(7) .8427(3) 3.0(2) 0
N(33) .3610(3) .3877(8) .7904(2) 2.9(2) 0
C(111) .8235(4) .3851(9) .6326(3) 2.8(2) 0
C(112) .8323(4) .5378(10) .6354(4) 3.9(2) 0
C(113) .8525(5) .6119(10) .5969(4) 4.7(8) 0
C(114) .8643(5) .5375(10) .5550(4) 4.9(3) 0
C(115) .8539(4) .3904(10) .5521(3) 4.2(2) 0
C(121) .8271(4) -.1356(9) .7170(3) 2.4(2) 0
C(122) .8368(4) -.2376(10) .7550(3) 3.2(2) 0
C(123) .8928(4) -.3005(10) .7660(3) 3.9(2) 0
C(124) .9399(4) -.2624(10) .7402(3) 4.3(2) 0
C(125) .9311(4) -.1665(10) .7021(3) 3.4(2) 0
C(131) .6648(4) -.0146(10) .5918(3) 3.3(2) 0
C(132) .6036(4) -.0502(10) .5797(4) 4.6(2) 0
C(133) .5875(5) -.1832(10) .5609(4) 6.0(3) 0
C(134) .6325(5) -.2867(10) .5541(4) 5.4(3) 0
C(135) .6913(5) -.2563(10) .5660(4) 4.5(2) 0
C(211) .9280(4) -.0177(10) .8499(3) 3.5(2) 0
C(212) .8672(5) .0176(10) .8398(4) 4.6(2) 0
C(213) .8503(5) .1386(10) .8130(4) 6.3(3) 0
C(214) .8945(5) .2289(10) .7970(4) 6.0(3) 0
C(215) .9535(5) .1951(10) .8066(4) 5.0(3) 0
C(221) 1.1230(4) .0808(10) .9560(3) 3.3(2) 0
C(222) 1.1495(5) .1740(10) .9921(3) 4.5(2) 0
C(223) 1.2076(6) .2171(10) .9935(4) 6.7(3) 0
C(224) 1.2427(5) .1748(10) .9587(4) 6.5(3) 0
C(225) 1.2185(4) .0826(10) .9231(3) 5.2(3) 0
C(231) 1.0859(4) -.4329(10) .8784(3) 3.7(2) 0
C(232) 1.1023(5) -.5819(10) .8823(4) 5.1(3) 0
C(233) 1.1115(6) -.6614(10) .8415(4) 5.9(3) 0
C(234) 1.1072(5) -.5943(10) .7966(4) 5.2(3) 0
C(235) 1.0909(5) -.4509(10) .7926(4) 4.3(2) 0
C(311) .4939(4) .2619(10) .9646(3) 3.2(2) 0
C(312) .5246(5) .2603(10) 1.0110(3) 4.3(2) 0
C(313) .5734(5) .3490(10) 1.0241(3) 4.7(3) 0
C(314) .5920(4) .4457(10) .9897(4) 4.3(2) 0
C(315) .5612(4) .4483(10) .9443(3) 3.6(2) 0
C(321) .5194(4) -.1257(10) .8363(4) 4.0(2) 0
C(322) .5092(5) -.2724(10) .8299(4) 5.3(3) 0
C(323) .4508(5) -.3273(10) .8305(4) 5.2(3) 0
C(324) .4037(5) -.2354(10) .8363(4) 4.5(2) 0
C(325) .4129(4) -.0852(10) .8421(3) 3.1(2) 0
C(331) .3229(4) .4249(10) .8243(3) 3.1(2) 0
C(332) .2719(4) .5092(10) .8083(4) 4.4(2) 0
C(333) .2614(5) .5508(10) .7609(4) 5.8(3) 0
C(334) .3008(5) .5101(10) .7277(4) 5.6(3) 0
C(335) .3514(4) .4297(10) .7434(3) 4.0(2) 0
O(M) 1.2312(5) -0.2829(10) .8951(4) 12.4(3) 1
C(M) 1.2496(9) -.3262(3) .9458(7) 16.2(7) 3
H(1) .8243 .5899 .6639 3.6 0
H(2) .8583 .7155 .5987 3.6 0
H(3) .8797 .5883 .5287 3.6 0
H(4) .8611 .3380 .5234 3.6 0
H(6) .8041 -.2633 .7733 3.1 0
H(7) .8989 -.3707 .7917 3.1 0
H(8) .9795 -.3029 .7489 3.1 0
H(9) .9636 -.1432 .6833 3.1 0
H(11) .5728 .0201 .5847 4.3 0
H(12) .5457 -.2060 .5523 4.3 0
H(13) .6208 -.3809 .5414 4.3 0
H(14) .7218 -.3269 .5593 4.3 0
H(16) .8369 -.0431 .8517 4.5 0
H(17) .8082 .1612 .8053 4.5 0
H(18) .8827 .3155 .7790 4.5 0
H(19) .9838 .2572 .7952 4.5 0
H(21) 1.1254 .2079 1.0165 4.3 0
H(22) 1.2241 .2789 1.0194 4.3 0
H(23) 1.2835 .2091 .9591 4.3 0
H(24) 1.2429 .0499 .8986 4.3 0
H(26) 1.1065 -.6282 .9134 4.8 0
H(27) 1.1210 -.7631 .8442 4.8 0
H(28) 1.1158 -.6484 .7686 4.8 0
H(29) 1.0867 -.4045 .7616 4.8 0
H(31) .5112 .1948 1.0346 4.1 0
H(32) .5943 .3449 1.0559 4.1 0
H(33) .6258 .5097 .9975 4.1 0
H(34) .5744 .5133 .9204 4.1 0
H(36) .3636 -.2746 .8363 4.0 0
H(37) .4437 -.4299 .8267 4.0 0
H(38) .5423 -.3366 .8250 4.0 0
H(39) .5595 -.0870 .8363 4.0 0
H(41) .2441 .5382 .8308 4.0 0
H(42) .2264 .6087 .7506 4.0 0
H(43) .2928 .5376 .6944 4.0 0
H(44) .3799 .4035 .7211 4.0 0
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(11) Co(1) O(11) 87.0(2) yes
S(12) Co(1) O(12) 87.9(2) yes
S(13) Co(1) O(13) 86.6(2) yes
Co(1) S(11) C(111) 96.9(3) yes
Co(1) S(12) C(121) 96.9(2) yes
Co(1) S(13) C(131) 97.5(3) yes
Co(1) O(11) N(11) 115.1(5) yes
Co(1) O(12) N(12) 116.1(4) yes
Co(1) O(13) N(13) 114.7(4) yes
S(21) Co(2) O(21) 87.8(2) yes
S(22) Co(2) O(22) 87.5(2) yes
S(23) Co(2) O(23) 87.5(2) yes
Co(2) S(21) C(211) 97.4(3) yes
Co(2) S(22) C(221) 98.1(2) yes
Co(2) S(23) C(231) 96.9(3) yes
Co(2) O(21) N(21) 115.8(5) yes
Co(2) O(22) N(22) 115.7(4) yes
Co(2) O(23) N(23) 116.9(4) yes
S(31) Co(3) O(31) 87.3(2) yes
S(32) Co(3) O(32) 88.0(2) yes
S(33) Co(3) O(33) 87.1(2) yes
Co(3) S(31) C(311) 97.1(3) yes
Co(3) S(32) C(325) 96.3(2) yes
Co(3) S(33) C(331) 96.8(3) yes
Co(3) O(31) N(31) 116.4(5) yes
Co(3) O(32) N(32) 115.6(4) yes
Co(3) O(33) N(33) 116.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) S(11) 2.214(2) yes
Co(1) S(12) 2.203(2) yes
Co(1) S(13) 2.202(2) yes
Co(1) O(11) 1.976(5) yes
Co(1) O(12) 1.954(5) yes
Co(1) O(13) 1.951(6) yes
S(11) C(111) 1.710(8) yes
S(12) C(121) 1.735(7) yes
S(13) C(131) 1.724(8) yes
O(11) N(11) 1.348(8) yes
O(12) N(12) 1.357(8) yes
O(13) N(13) 1.343(8) yes
O(22) O(M) 2.910(10) yes
Co(2) S(21) 2.190(2) yes
Co(2) S(22) 2.204(2) yes
Co(2) S(23) 2.215(2) yes
Co(2) O(21) 1.938(5) yes
Co(2) O(22) 1.967(5) yes
Co(2) O(23) 1.946(5) yes
S(21) C(211) 1.728(8) yes
S(22) C(221) 1.724(8) yes
S(23) C(231) 1.731(9) yes
O(21) N(21) 1.336(8) yes
O(22) N(22) 1.360(8) yes
O(23) N(23) 1.352(8) yes
Co(3) S(31) 2.205(2) yes
Co(3) S(32) 2.206(2) yes
Co(3) S(33) 2.207(2) yes
Co(3) O(31) 1.945(6) yes
Co(3) O(32) 1.927(6) yes
Co(3) O(33) 1.943(5) yes
S(31) C(311) 1.734(8) yes
S(32) C(325) 1.728(9) yes
S(33) C(331) 1.718(9) yes
O(31) N(31) 1.349(7) yes
O(32) N(32) 1.348(7) yes
O(33) N(33) 1.348(7) yes
N(11) C(111) 1.356(9) no
N(11) C(115) 1.350(10) no
N(12) C(121) 1.356(8) no
N(12) C(125) 1.353(9) no
N(13) C(131) 1.370(10) no
N(13) C(135) 1.38(2) no
N(21) C(211) 1.360(10) no
N(21) C(215) 1.36(2) no
N(22) C(221) 1.363(9) no
N(22) C(225) 1.36(2) no
N(23) C(231) 1.353(9) no
N(23) C(235) 1.360(10) no
N(31) C(311) 1.349(9) no
N(31) C(315) 1.353(9) no
N(32) C(321) 1.360(10) no
N(32) C(325) 1.365(9) no
N(33) C(331) 1.361(9) no
N(33) C(335) 1.349(9) no
C(111) C(112) 1.40(2) no
C(112) C(113) 1.380(10) no
C(113) C(114) 1.390(10) no
C(114) C(115) 1.360(10) no
C(121) C(122) 1.400(10) no
C(122) C(123) 1.36(2) no
C(123) C(124) 1.360(10) no
C(124) C(125) 1.36(2) no
C(131) C(132) 1.39(2) no
C(132) C(133) 1.350(10) no
C(133) C(134) 1.390(10) no
C(134) C(135) 1.330(10) no
C(211) C(212) 1.370(10) no
C(212) C(213) 1.360(10) no
C(213) C(214) 1.39(2) no
C(214) C(215) 1.330(10) no
C(221) C(222) 1.400(10) no
C(222) C(223) 1.330(10) no
C(223) C(224) 1.350(10) no
C(224) C(225) 1.370(10) no
C(231) C(232) 1.400(10) no
C(232) C(233) 1.370(10) no
C(233) C(234) 1.380(10) no
C(234) C(235) 1.350(10) no
C(311) C(312) 1.39(2) no
C(312) C(313) 1.360(10) no
C(313) C(314) 1.390(10) no
C(314) C(315) 1.36(2) no
C(321) C(322) 1.360(10) no
C(322) C(323) 1.390(10) no
C(323) C(324) 1.350(10) no
C(324) C(325) 1.39(2) no
C(331) C(332) 1.40(2) no
C(332) C(333) 1.360(10) no
C(333) C(334) 1.370(10) no
C(334) C(335) 1.370(10) no
O(M) C(M) 1.47(2) no
