#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:36:37 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040750.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_7040750
loop_
_publ_author_name
'Eichhöfer, Andreas'
'Buth, Gernot'
_publ_section_title
;
 Polymeric cobalt(ii) thiolato complexes - syntheses, structures and
 properties of [Co(SMes)2] and [Co(SPh)2NH3].
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17382
_journal_page_last               17391
_journal_paper_doi               10.1039/c6dt03098j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C18 H22 Co S2'
_chemical_formula_weight         361.40
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7784(8)
_cell_length_b                   16.7784(8)
_cell_length_c                   6.8141(5)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.43
_cell_volume                     1918.27(19)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3401
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.215
_diffrn_reflns_theta_min         3.227
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED-32
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'from reaction solution'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+3.2692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                885
_reflns_number_total             1025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03098j2.cif
_cod_data_source_block           i4m_sq
_cod_depositor_comments
;Adding full bibliography for 7040748--7040750.cif.

 Adding full bibliography for 7040748--7040750.cif.
;
_cod_original_cell_volume        1918.3(2)
_cod_database_code               7040750
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.2500 0.0145(2) Uani 1 4 d S T P . .
S1 S 0.40522(5) -0.01183(5) 0.5000 0.0155(2) Uani 1 2 d S T P . .
C2 C 0.2639(2) -0.0956(2) 0.5000 0.0225(8) Uani 1 2 d S T P . .
C4 C 0.2543(3) -0.2400(3) 0.5000 0.0315(10) Uani 1 2 d S T P . .
C3 C 0.2201(2) -0.1660(3) 0.5000 0.0282(9) Uani 1 2 d S T P . .
H3 H 0.1648 -0.1626 0.5000 0.034 Uiso 1 2 calc R U P . .
C6 C 0.3851(2) -0.1760(2) 0.5000 0.0201(8) Uani 1 2 d S T P . .
C8 C 0.2055(3) -0.3156(3) 0.5000 0.0405(12) Uani 1 2 d S T P . .
H8A H 0.1965 -0.3324 0.3672 0.061 Uiso 0.5 1 calc R U P A -1
H8B H 0.1553 -0.3058 0.5631 0.061 Uiso 0.5 1 calc R U P A -1
H8C H 0.2338 -0.3565 0.5697 0.061 Uiso 0.5 1 calc R U P A -1
C5 C 0.3371(3) -0.2442(2) 0.5000 0.0254(9) Uani 1 2 d S T P . .
H5 H 0.3613 -0.2940 0.5000 0.031 Uiso 1 2 calc R U P . .
C1 C 0.3479(2) -0.1018(2) 0.5000 0.0171(7) Uani 1 2 d S T P . .
C7 C 0.2224(2) -0.0170(3) 0.5000 0.0319(9) Uani 1 2 d S T P . .
H7A H 0.2479 0.0180 0.5921 0.048 Uiso 0.5 1 calc R U P B -1
H7B H 0.1677 -0.0243 0.5368 0.048 Uiso 0.5 1 calc R U P B -1
H7C H 0.2250 0.0059 0.3711 0.048 Uiso 0.5 1 calc R U P B -1
C9 C 0.4740(2) -0.1859(2) 0.5000 0.0236(8) Uani 1 2 d S T P . .
H9A H 0.4871 -0.2411 0.5177 0.035 Uiso 0.5 1 calc R U P C -1
H9B H 0.4966 -0.1552 0.6051 0.035 Uiso 0.5 1 calc R U P C -1
H9C H 0.4952 -0.1676 0.3771 0.035 Uiso 0.5 1 calc R U P C -1
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'
Co Co 0.3494 0.9721 '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'
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
S1 Co1 S1 122.039(18) 9_656 6_544
S1 Co1 S1 122.039(18) 9_656 14
S1 Co1 S1 86.50(3) 6_544 14
S1 Co1 S1 86.50(3) 9_656 .
S1 Co1 S1 122.038(18) 6_544 .
S1 Co1 S1 122.039(18) 14 .
C1 S1 Co1 115.90(8) . 9_656
C1 S1 Co1 115.90(8) . .
Co1 S1 Co1 93.50(3) 9_656 .
C3 C2 C1 117.7(4) . .
C3 C2 C7 120.3(4) . .
C1 C2 C7 122.0(3) . .
C3 C4 C5 117.7(4) . .
C3 C4 C8 122.3(4) . .
C5 C4 C8 120.0(4) . .
C4 C3 C2 123.3(4) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C1 C6 C5 118.2(4) . .
C1 C6 C9 123.0(3) . .
C5 C6 C9 118.8(4) . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C5 C6 122.3(4) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C6 C1 C2 120.9(3) . .
C6 C1 S1 120.8(3) . .
C2 C1 S1 118.3(3) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S1 2.3389(6) 9_656
Co1 S1 2.3389(6) 6_544
Co1 S1 2.3389(6) 14
Co1 S1 2.3389(6) .
S1 C1 1.791(4) .
S1 Co1 2.3389(6) 9_656
C2 C3 1.391(6) .
C2 C1 1.413(5) .
C2 C7 1.492(6) .
C4 C3 1.369(6) .
C4 C5 1.390(6) .
C4 C8 1.509(5) .
C3 H3 0.9300 .
C6 C1 1.392(5) .
C6 C5 1.400(5) .
C6 C9 1.501(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C5 H5 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C5 C4 C3 C2 0.0 .
C8 C4 C3 C2 180.0 .
C1 C2 C3 C4 0.0 .
C7 C2 C3 C4 180.0 .
C3 C4 C5 C6 0.0 .
C8 C4 C5 C6 180.0 .
C1 C6 C5 C4 0.0 .
C9 C6 C5 C4 180.0 .
C5 C6 C1 C2 0.0 .
C9 C6 C1 C2 180.0 .
C5 C6 C1 S1 180.0 .
C9 C6 C1 S1 0.0 .
C3 C2 C1 C6 0.0 .
C7 C2 C1 C6 180.0 .
C3 C2 C1 S1 180.0 .
C7 C2 C1 S1 0.0 .
Co1 S1 C1 C6 -54.07(6) 9_656
Co1 S1 C1 C6 54.07(6) .
Co1 S1 C1 C2 125.93(6) 9_656
Co1 S1 C1 C2 -125.93(6) .
