#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008600
loop_
_publ_author_name
'Lewis, Jana A.'
'Tran, Ba L.'
'Puerta, David T.'
'Rumberger, Evan M.'
'Hendrickson, David N.'
'Cohen, Seth M.'
_publ_section_title
;
 Synthesis, structure and spectroscopy of new thiopyrone and
 hydroxypyridinethione transition-metal complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2588
_journal_page_last               2596
_journal_paper_doi               10.1039/b505034k
_journal_year                    2005
_chemical_formula_sum            'C12 H10 Co O4 S2'
_chemical_formula_weight         341.25
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.154(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4626(8)
_cell_length_b                   23.583(3)
_cell_length_c                   7.2977(8)
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.73
_cell_volume                     1284.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10787
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.776631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+11.0546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2603
_reflns_number_total             2945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505034k.txt
_cod_data_source_block           '[Co(thiomaltolato)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1284.0(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.6252(8) 0.7871(3) -0.0357(9) 0.0232(12) Uani 1 1 d . . .
H5A H 0.6165 0.7893 -0.1697 0.035 Uiso 1 1 calc R . .
H5B H 0.6882 0.7523 0.0004 0.035 Uiso 1 1 calc R . .
H5C H 0.6915 0.8201 0.0115 0.035 Uiso 1 1 calc R . .
C11 C 0.1283(8) 0.4698(3) -0.3133(8) 0.0218(12) Uani 1 1 d . . .
H11A H 0.2171 0.4868 -0.3937 0.033 Uiso 1 1 calc R . .
H11B H 0.0208 0.4937 -0.3124 0.033 Uiso 1 1 calc R . .
H11C H 0.0965 0.4319 -0.3583 0.033 Uiso 1 1 calc R . .
C9 C 0.3229(8) 0.4018(3) 0.0918(8) 0.0217(12) Uani 1 1 d . . .
H9 H 0.3486 0.3637 0.1259 0.026 Uiso 1 1 calc R . .
C8 C 0.3653(8) 0.4436(2) 0.2092(8) 0.0180(11) Uani 1 1 d . . .
H8 H 0.4236 0.4349 0.3227 0.022 Uiso 1 1 calc R . .
C4 C 0.4429(8) 0.7868(2) 0.0407(8) 0.0186(11) Uani 1 1 d . . .
C2 C 0.1048(8) 0.8017(3) 0.1780(8) 0.0196(12) Uani 1 1 d . . .
H2 H -0.0110 0.8081 0.2255 0.024 Uiso 1 1 calc R . .
C3 C 0.2144(9) 0.8458(2) 0.1425(8) 0.0202(12) Uani 1 1 d . . .
H3 H 0.1731 0.8831 0.1660 0.024 Uiso 1 1 calc R . .
C6 C 0.3411(7) 0.7385(2) 0.0741(7) 0.0157(11) Uani 1 1 d . . .
C1 C 0.1655(8) 0.7458(2) 0.1432(7) 0.0161(11) Uani 1 1 d . . .
C10 C 0.2049(8) 0.4654(2) -0.1238(8) 0.0184(11) Uani 1 1 d . . .
C12 C 0.2372(7) 0.5113(2) -0.0083(8) 0.0153(11) Uani 1 1 d . . .
O2 O 0.3780(6) 0.83903(16) 0.0761(5) 0.0194(8) Uani 1 1 d . . .
C7 C 0.3238(7) 0.5007(2) 0.1652(8) 0.0152(11) Uani 1 1 d . . .
O4 O 0.2456(5) 0.41192(16) -0.0721(6) 0.0171(8) Uani 1 1 d . . .
O3 O 0.1927(6) 0.56265(16) -0.0621(5) 0.0187(8) Uani 1 1 d . . .
O1 O 0.4081(5) 0.68790(17) 0.0415(6) 0.0186(8) Uani 1 1 d . . .
Co1 Co 0.25522(10) 0.62394(3) 0.10472(10) 0.0150(2) Uani 1 1 d . . .
S2 S 0.37232(19) 0.55663(6) 0.30613(19) 0.0170(3) Uani 1 1 d . . .
S1 S 0.03359(19) 0.68784(6) 0.1820(2) 0.0181(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C9 C8 122.1(5) . . ?
C9 C8 C7 120.4(5) . . ?
O2 C4 C6 120.9(5) . . ?
O2 C4 C5 113.8(5) . . ?
C6 C4 C5 125.4(5) . . ?
C3 C2 C1 119.0(5) . . ?
O2 C3 C2 122.7(5) . . ?
O1 C6 C4 119.9(5) . . ?
O1 C6 C1 121.8(5) . . ?
C4 C6 C1 118.3(5) . . ?
C2 C1 C6 118.2(5) . . ?
C2 C1 S1 121.8(4) . . ?
C6 C1 S1 120.0(4) . . ?
O4 C10 C12 121.5(5) . . ?
O4 C10 C11 113.9(5) . . ?
C12 C10 C11 124.6(5) . . ?
O3 C12 C10 119.8(5) . . ?
O3 C12 C7 122.1(5) . . ?
C10 C12 C7 118.1(5) . . ?
C3 O2 C4 120.9(5) . . ?
C8 C7 C12 117.3(5) . . ?
C8 C7 S2 123.7(5) . . ?
C12 C7 S2 119.0(4) . . ?
C9 O4 C10 120.5(5) . . ?
C12 O3 Co1 116.3(3) . . ?
C6 O1 Co1 115.6(3) . . ?
O3 Co1 O1 124.16(17) . . ?
O3 Co1 S1 118.28(14) . . ?
O1 Co1 S1 88.76(12) . . ?
O3 Co1 S2 88.31(12) . . ?
O1 Co1 S2 117.61(13) . . ?
S1 Co1 S2 123.52(6) . . ?
C7 S2 Co1 94.3(2) . . ?
C1 S1 Co1 93.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C5 C4 1.481(8) . ?
C11 C10 1.489(8) . ?
C9 O4 1.339(7) . ?
C9 C8 1.341(9) . ?
C8 C7 1.417(7) . ?
C4 O2 1.351(7) . ?
C4 C6 1.392(8) . ?
C2 C3 1.350(8) . ?
C2 C1 1.420(8) . ?
C3 O2 1.332(8) . ?
C6 O1 1.318(7) . ?
C6 C1 1.424(8) . ?
C1 S1 1.710(6) . ?
C10 O4 1.349(7) . ?
C10 C12 1.390(8) . ?
C12 O3 1.315(7) . ?
C12 C7 1.432(8) . ?
C7 S2 1.707(6) . ?
O3 Co1 1.940(4) . ?
O1 Co1 1.952(4) . ?
Co1 S1 2.3157(16) . ?
Co1 S2 2.3221(16) . ?
