#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200099.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_2200099
loop_
_publ_author_name
'Ondrušová, Darina'
'Koman, Marian'
'Jóna, Eugen'
'Pajtášová, Maria'
'Glowiak, Tadeus'
_publ_section_title
Tris(N-ethyl-N-phenyldithiocarbamato-S,S')cobalt(III)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_page_last               m173
_journal_paper_doi               10.1107/S1600536801005128
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C9 H10 N1 S2)3]'
_chemical_formula_moiety         'C27 H30 Co N3 S6'
_chemical_formula_sum            'C27 H30 Co N3 S6'
_chemical_formula_weight         647.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.14(3)
_cell_angle_beta                 103.09(3)
_cell_angle_gamma                92.30(3)
_cell_formula_units_Z            2
_cell_length_a                   10.193(2)
_cell_length_b                   11.159(2)
_cell_length_c                   14.253(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.13
_cell_measurement_theta_min      3.80
_cell_volume                     1515.7(6)
_computing_cell_refinement       'P2₁ Diffractometer Control Software'
_computing_data_collection
'P2₁ Diffractometer Control Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavelčík, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .765
_diffrn_measured_fraction_theta_max .765
_diffrn_measurement_device_type  'Syntex P21'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0819
_diffrn_reflns_av_sigmaI/netI    .1577
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6616
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  .741
_exptl_absorpt_correction_T_min  .544
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .404
_refine_diff_density_min         -.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .856
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .856
_refine_ls_R_factor_all          .1805
_refine_ls_R_factor_gt           .0579
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1151P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1849
_reflns_number_gt                2593
_reflns_number_total             6560
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1515.7(5)
_cod_database_code               2200099
_cod_database_fobs_code          2200099
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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 .64828(9) .65023(8) .32829(6) .0384(3) Uani d . 1 . . Co
S1 .78397(18) .58530(16) .22191(12) .0454(5) Uani d . 1 . . S
S2 .51704(19) .49444(16) .20370(13) .0484(5) Uani d . 1 . . S
S3 .57138(18) .80940(16) .26716(12) .0436(5) Uani d . 1 . . S
S4 .4765(2) .70615(17) .40057(13) .0506(5) Uani d . 1 . . S
S5 .71916(19) .52763(16) .42927(13) .0492(5) Uani d . 1 . . S
S6 .81504(19) .77472(15) .45267(12) .0421(5) Uani d . 1 . . S
N1 .6539(6) .3912(5) .0674(4) .0546(17) Uani d . 1 . . N
N2 .3695(6) .9005(6) .3467(4) .0529(16) Uani d . 1 . . N
N3 .9210(6) .6522(5) .5865(4) .0420(14) Uani d . 1 . . N
C1 .6522(7) .4758(6) .1519(4) .0407(17) Uani d . 1 . . C
C2 .5309(9) .3088(9) .0062(6) .075(3) Uani d . 1 . . C
H1 .5221 .3047 -.0638 .050 Uiso calc . 1 . . H
H2 .4522 .3439 .0254 .050 Uiso calc . 1 . . H
C3 .5341(11) .1835(10) .0179(8) .104(4) Uani d . 1 . . C
H3 .6059 .1449 -.0079 .050 Uiso calc . 1 . . H
H4 .4492 .1351 -.0183 .050 Uiso calc . 1 . . H
H5 .5492 .1876 .0877 .050 Uiso calc . 1 . . H
C4 .7761(8) .3672(6) .0341(5) .0463(19) Uani d . 1 . . C
C5 .7961(9) .4007(7) -.0469(5) .059(2) Uani d . 1 . . C
H6 .7335 .4448 -.0785 .050 Uiso calc . 1 . . H
C6 .9084(11) .3698(8) -.0823(6) .074(3) Uani d . 1 . . C
H7 .9222 .3929 -.1378 .050 Uiso calc . 1 . . H
C7 .9997(9) .3046(8) -.0352(7) .076(3) Uani d . 1 . . C
H8 1.0765 .2841 -.0581 .050 Uiso calc . 1 . . H
C8 .9783(9) .2698(8) .0453(6) .072(3) Uani d . 1 . . C
H9 1.0397 .2240 .0761 .050 Uiso calc . 1 . . H
C9 .8678(9) .3015(8) .0812(5) .068(2) Uani d . 1 . . C
H10 .8545 .2789 .1369 .050 Uiso calc . 1 . . H
C11 .4579(7) .8165(6) .3379(5) .0423(17) Uani d . 1 . . C
C12 .2829(11) .9099(9) .4176(7) .079(3) Uani d . 1 . . C
H11 .2744 .9972 .4467 .050 Uiso calc . 1 . . H
H12 .3259 .8758 .4715 .050 Uiso calc . 1 . . H
C13 .1479(14) .8436(13) .3701(10) .123(4) Uani d . 1 . . C
H13 .1098 .8684 .3109 .050 Uiso calc . 1 . . H
H14 .0909 .8636 .4161 .050 Uiso calc . 1 . . H
H15 .1542 .7553 .3522 .050 Uiso calc . 1 . . H
C14 .3595(7) .9895(7) .2897(6) .052(2) Uani d . 1 . . C
C15 .4148(8) 1.1113(8) .3364(6) .066(2) Uani d . 1 . . C
H16 .4606 1.1345 .4038 .050 Uiso calc . 1 . . H
C16 .4019(9) 1.1993(8) .2823(9) .080(3) Uani d . 1 . . C
H17 .4389 1.2816 .3129 .050 Uiso calc . 1 . . H
C17 .3356(11) 1.1637(10) .1854(9) .079(3) Uani d . 1 . . C
H18 .3271 1.2225 .1492 .050 Uiso calc . 1 . . H
C18 .2810(10) 1.0461(10) .1390(6) .074(3) Uani d . 1 . . C
H19 .2342 1.0243 .0719 .050 Uiso calc . 1 . . H
C19 .2944(8) .9576(7) .1910(6) .056(2) Uani d . 1 . . C
H20 .2587 .8753 .1583 .050 Uiso calc . 1 . . H
C21 .8312(7) .6529(6) .5028(5) .0415(17) Uani d . 1 . . C
C22 .9275(8) .5437(7) .6247(6) .060(2) Uani d . 1 . . C
H21 1.0192 .5432 .6628 .050 Uiso calc . 1 . . H
H22 .9061 .4689 .5686 .050 Uiso calc . 1 . . H
C23 .8321(10) .5410(8) .6901(6) .074(3) Uani d . 1 . . C
H23 .8514 .6156 .7450 .050 Uiso calc . 1 . . H
H24 .8430 .4695 .7157 .050 Uiso calc . 1 . . H
H25 .7406 .5360 .6516 .050 Uiso calc . 1 . . H
C24 1.0062(7) .7627(6) .6470(4) .0403(17) Uani d . 1 . . C
C25 1.1381(10) .7797(8) .6428(7) .076(3) Uani d . 1 . . C
H26 1.1722 .7206 .5978 .050 Uiso calc . 1 . . H
C26 1.2190(9) .8822(10) .7040(8) .097(4) Uani d . 1 . . C
H27 1.3088 .8914 .7007 .050 Uiso calc . 1 . . H
C27 1.1745(10) .9710(8) .7691(7) .076(3) Uani d . 1 . . C
H28 1.2315 1.0416 .8095 .050 Uiso calc . 1 . . H
C28 1.0449(10) .9551(8) .7742(6) .069(2) Uani d . 1 . . C
H29 1.0122 1.0147 .8198 .050 Uiso calc . 1 . . H
C29 .9610(8) .8521(7) .7131(6) .060(2) Uani d . 1 . . C
H30 .8714 .8432 .7169 .050 Uiso calc . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S2 Co1 S4 93.33(8) y
S2 Co1 S5 94.74(7) y
S4 Co1 S5 92.41(8) y
S2 Co1 S6 166.96(7) y
S4 Co1 S6 96.57(8) y
S5 Co1 S6 76.43(7) y
S2 Co1 S3 96.76(7) y
S4 Co1 S3 76.09(7) y
S5 Co1 S3 164.15(7) y
S6 Co1 S3 93.84(7) y
S2 Co1 S1 76.13(7) y
S4 Co1 S1 166.80(7) y
S5 Co1 S1 96.32(8) y
S6 Co1 S1 95.09(8) y
S3 Co1 S1 97.00(8) y
C1 S1 Co1 86.3(2) ?
C1 S2 Co1 87.2(2) ?
C11 S3 Co1 86.4(2) ?
C11 S4 Co1 86.6(2) ?
C21 S5 Co1 86.3(2) ?
C21 S6 Co1 86.6(2) ?
C1 N1 C4 122.7(6) ?
C1 N1 C2 121.1(6) ?
C4 N1 C2 116.0(5) ?
C11 N2 C14 120.5(6) ?
C11 N2 C12 122.1(6) ?
C14 N2 C12 117.4(6) ?
C21 N3 C24 120.8(5) ?
C21 N3 C22 121.6(5) ?
C24 N3 C22 117.4(5) ?
N1 C1 S1 124.7(6) ?
N1 C1 S2 124.9(5) ?
S1 C1 S2 110.3(3) ?
N1 C2 C3 112.1(8) ?
C5 C4 C9 120.2(7) ?
C5 C4 N1 120.7(6) ?
C9 C4 N1 118.9(7) ?
C4 C5 C6 120.4(7) ?
C5 C6 C7 119.2(8) ?
C8 C7 C6 120.2(8) ?
C9 C8 C7 120.6(8) ?
C8 C9 C4 119.4(8) ?
N2 C11 S3 124.8(6) ?
N2 C11 S4 124.3(6) ?
S3 C11 S4 110.9(4) ?
N2 C12 C13 112.6(8) ?
C19 C14 C15 119.0(8) ?
C19 C14 N2 121.5(7) ?
C15 C14 N2 119.5(7) ?
C14 C15 C16 119.8(8) ?
C17 C16 C15 119.0(8) ?
C16 C17 C18 122.0(9) ?
C17 C18 C19 119.8(8) ?
C14 C19 C18 120.4(7) ?
N3 C21 S6 125.2(5) ?
N3 C21 S5 124.1(5) ?
S6 C21 S5 110.7(3) ?
N3 C22 C23 112.7(7) ?
C25 C24 C29 117.7(7) ?
C25 C24 N3 120.9(6) ?
C29 C24 N3 121.4(7) ?
C26 C25 C24 120.1(8) ?
C25 C26 C27 122.4(9) ?
C28 C27 C26 118.1(8) ?
C27 C28 C29 120.6(7) ?
C24 C29 C28 121.2(8) ?
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
Co1 S2 . 2.256(2) y
Co1 S4 . 2.255(2) y
Co1 S5 . 2.259(2) y
Co1 S6 . 2.263(2) y
Co1 S3 . 2.267(2) y
Co1 S1 . 2.279(2) y
S1 C1 . 1.708(7) ?
S2 C1 . 1.700(7) ?
S3 C11 . 1.689(7) ?
S4 C11 . 1.694(7) ?
S5 C21 . 1.709(7) ?
S6 C21 . 1.690(7) ?
N1 C1 . 1.326(8) ?
N1 C4 . 1.442(9) ?
N1 C2 . 1.473(10) ?
N2 C11 . 1.327(8) ?
N2 C14 . 1.431(9) ?
N2 C12 . 1.473(11) ?
N3 C21 . 1.332(7) ?
N3 C24 . 1.427(8) ?
N3 C22 . 1.449(9) ?
C2 C3 . 1.452(14) ?
C4 C5 . 1.357(10) ?
C4 C9 . 1.373(10) ?
C5 C6 . 1.373(12) ?
C6 C7 . 1.369(12) ?
C7 C8 . 1.361(12) ?
C8 C9 . 1.361(11) ?
C12 C13 . 1.460(15) ?
C14 C19 . 1.358(10) ?
C14 C15 . 1.380(10) ?
C15 C16 . 1.391(13) ?
C16 C17 . 1.338(13) ?
C17 C18 . 1.338(13) ?
C18 C19 . 1.374(11) ?
C22 C23 . 1.497(12) ?
C24 C25 . 1.367(11) ?
C24 C29 . 1.355(9) ?
C25 C26 . 1.351(12) ?
C26 C27 . 1.340(12) ?
C27 C28 . 1.346(12) ?
C28 C29 . 1.369(11) ?
