#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032179.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_7032179
loop_
_publ_author_name
'Soobramoney, Lynette'
'Bala, Muhammad D.'
'Friedrich, Holger B.'
_publ_section_title
;
 Coordination chemistry of Co complexes containing tridentate SNS ligands
 and their application as catalysts for the oxidation of n-octane.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15968
_journal_page_last               15978
_journal_paper_doi               10.1039/c4dt01750a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C19 H17 Cl2 Co N S2'
_chemical_formula_weight         453.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.791(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6720(5)
_cell_length_b                   8.4107(4)
_cell_length_c                   23.5413(11)
_cell_measurement_reflns_used    57820
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.91
_cell_volume                     1918.31(16)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0271
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54122
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0695
_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)+36.8831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4320
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01750a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7032176--7032179.cif.'
_cod_database_code               7032179
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.840
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C -0.2188(6) 0.6060(7) 0.8003(3) 0.0124(11) Uani 1 1 d . .
C2 C -0.3148(6) 0.6928(8) 0.7513(3) 0.0178(12) Uani 1 1 d . .
H2 H -0.2946 0.7262 0.7184 0.021 Uiso 1 1 calc R U
C3 C -0.4426(7) 0.7300(8) 0.7518(3) 0.0217(13) Uani 1 1 d . .
H3 H -0.5068 0.7894 0.7193 0.026 Uiso 1 1 calc R U
C4 C -0.4733(7) 0.6788(8) 0.8001(3) 0.0222(13) Uani 1 1 d . .
H4 H -0.5585 0.7029 0.7999 0.027 Uiso 1 1 calc R U
C5 C -0.3766(7) 0.5906(8) 0.8495(3) 0.0202(13) Uani 1 1 d . .
H5 H -0.3982 0.5554 0.8817 0.024 Uiso 1 1 calc R U
C6 C -0.2475(6) 0.5552(7) 0.8505(3) 0.0155(12) Uani 1 1 d . .
H6 H -0.1819 0.4992 0.8837 0.019 Uiso 1 1 calc R U
C7 C -0.0762(7) 0.3655(8) 0.7728(3) 0.0206(13) Uani 1 1 d . .
H7A H -0.1657 0.3530 0.7379 0.025 Uiso 1 1 calc R U
H7B H -0.0062 0.3412 0.7580 0.025 Uiso 1 1 calc R U
C8 C -0.0645(6) 0.2479(7) 0.8236(3) 0.0151(11) Uani 1 1 d . .
C9 C -0.1462(7) 0.1143(9) 0.8110(3) 0.0227(14) Uani 1 1 d . .
H9 H -0.2153 0.0971 0.7711 0.027 Uiso 1 1 calc R U
C10 C -0.1241(7) 0.0055(8) 0.8587(3) 0.0246(14) Uani 1 1 d . .
H10 H -0.1801 -0.0838 0.8515 0.029 Uiso 1 1 calc R U
C11 C -0.0167(7) 0.0317(7) 0.9176(3) 0.0187(12) Uani 1 1 d . .
H11 H 0.0021 -0.0413 0.9499 0.022 Uiso 1 1 calc R U
C12 C 0.0609(6) 0.1691(7) 0.9269(3) 0.0148(11) Uani 1 1 d . .
C13 C 0.1762(6) 0.2038(7) 0.9897(3) 0.0136(11) Uani 1 1 d . .
H13A H 0.2135 0.1037 1.0104 0.016 Uiso 1 1 calc R U
H13B H 0.1384 0.2598 1.0150 0.016 Uiso 1 1 calc R U
C14 C 0.3941(6) 0.1925(7) 0.9509(3) 0.0150(11) Uani 1 1 d . .
C15 C 0.3478(6) 0.0412(7) 0.9283(3) 0.0166(12) Uani 1 1 d . .
H15 H 0.2703 -0.0009 0.9313 0.020 Uiso 1 1 calc R U
C16 C 0.4188(7) -0.0471(8) 0.9010(3) 0.0197(13) Uani 1 1 d . .
H16 H 0.3891 -0.1491 0.8862 0.024 Uiso 1 1 calc R U
C17 C 0.5327(7) 0.0161(8) 0.8958(3) 0.0200(13) Uani 1 1 d . .
H17 H 0.5778 -0.0418 0.8764 0.024 Uiso 1 1 calc R U
C18 C 0.5801(7) 0.1664(8) 0.9197(3) 0.0206(13) Uani 1 1 d . .
H18 H 0.6584 0.2075 0.9171 0.025 Uiso 1 1 calc R U
C19 C 0.5117(6) 0.2549(8) 0.9473(3) 0.0182(12) Uani 1 1 d . .
H19 H 0.5437 0.3554 0.9633 0.022 Uiso 1 1 calc R U
Cl1 Cl 0.28292(16) 0.53823(19) 0.85361(7) 0.0205(3) Uani 1 1 d . .
Cl2 Cl 0.10630(16) 0.64137(19) 0.97115(7) 0.0201(3) Uani 1 1 d . .
Co1 Co 0.14290(8) 0.48803(9) 0.90100(4) 0.0132(2) Uani 1 1 d . .
N1 N 0.0367(5) 0.2762(6) 0.8811(2) 0.0126(9) Uani 1 1 d . .
S1 S -0.05633(15) 0.57092(19) 0.79912(7) 0.0160(3) Uani 1 1 d . .
S2 S 0.31549(15) 0.32033(18) 0.98702(7) 0.0147(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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
C2 C1 C6 120.9(5)
C2 C1 S1 117.5(4)
C6 C1 S1 121.5(5)
C1 C2 C3 119.6(6)
C1 C2 H2 120.2
C3 C2 H2 120.2
C4 C3 C2 120.3(6)
C4 C3 H3 119.9
C2 C3 H3 119.9
C3 C4 C5 120.2(6)
C3 C4 H4 119.9
C5 C4 H4 119.9
C6 C5 C4 120.2(6)
C6 C5 H5 119.9
C4 C5 H5 119.9
C5 C6 C1 118.7(6)
C5 C6 H6 120.6
C1 C6 H6 120.6
C8 C7 S1 113.1(4)
C8 C7 H7A 109.0
S1 C7 H7A 109.0
C8 C7 H7B 109.0
S1 C7 H7B 109.0
H7A C7 H7B 107.8
N1 C8 C9 121.8(6)
N1 C8 C7 116.2(6)
C9 C8 C7 121.9(6)
C8 C9 C10 119.1(6)
C8 C9 H9 120.5
C10 C9 H9 120.5
C9 C10 C11 119.3(6)
C9 C10 H10 120.4
C11 C10 H10 120.4
C12 C11 C10 118.4(6)
C12 C11 H11 120.8
C10 C11 H11 120.8
N1 C12 C11 122.2(6)
N1 C12 C13 117.5(5)
C11 C12 C13 120.3(5)
C12 C13 S2 114.6(4)
C12 C13 H13A 108.6
S2 C13 H13A 108.6
C12 C13 H13B 108.6
S2 C13 H13B 108.6
H13A C13 H13B 107.6
C15 C14 C19 120.4(6)
C15 C14 S2 124.9(5)
C19 C14 S2 114.7(5)
C14 C15 C16 119.4(6)
C14 C15 H15 120.3
C16 C15 H15 120.3
C17 C16 C15 120.3(6)
C17 C16 H16 119.9
C15 C16 H16 119.9
C16 C17 C18 120.1(6)
C16 C17 H17 120.0
C18 C17 H17 120.0
C19 C18 C17 120.4(6)
C19 C18 H18 119.8
C17 C18 H18 119.8
C18 C19 C14 119.5(6)
C18 C19 H19 120.3
C14 C19 H19 120.3
N1 Co1 Cl1 117.81(14)
N1 Co1 Cl2 114.49(14)
Cl1 Co1 Cl2 127.69(7)
N1 Co1 S2 81.13(14)
Cl1 Co1 S2 95.16(6)
Cl2 Co1 S2 91.39(6)
N1 Co1 S1 81.94(15)
Cl1 Co1 S1 86.99(6)
Cl2 Co1 S1 101.57(6)
S2 Co1 S1 161.84(6)
C12 N1 C8 119.3(5)
C12 N1 Co1 119.7(4)
C8 N1 Co1 120.9(4)
C1 S1 C7 100.9(3)
C1 S1 Co1 117.9(2)
C7 S1 Co1 89.6(2)
C14 S2 C13 104.4(3)
C14 S2 Co1 106.6(2)
C13 S2 Co1 89.84(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.385(8)
C1 C6 1.405(8)
C1 S1 1.771(6)
C2 C3 1.403(9)
C2 H2 0.9300
C3 C4 1.378(9)
C3 H3 0.9300
C4 C5 1.401(10)
C4 H4 0.9300
C5 C6 1.400(9)
C5 H5 0.9300
C6 H6 0.9300
C7 C8 1.515(9)
C7 S1 1.818(7)
C7 H7A 0.9700
C7 H7B 0.9700
C8 N1 1.353(7)
C8 C9 1.376(9)
C9 C10 1.390(10)
C9 H9 0.9300
C10 C11 1.397(9)
C10 H10 0.9300
C11 C12 1.385(9)
C11 H11 0.9300
C12 N1 1.344(8)
C12 C13 1.505(8)
C13 S2 1.804(6)
C13 H13A 0.9700
C13 H13B 0.9700
C14 C15 1.388(9)
C14 C19 1.396(8)
C14 S2 1.783(6)
C15 C16 1.396(9)
C15 H15 0.9300
C16 C17 1.377(9)
C16 H16 0.9300
C17 C18 1.389(9)
C17 H17 0.9300
C18 C19 1.381(9)
C18 H18 0.9300
C19 H19 0.9300
Cl1 Co1 2.2481(16)
Cl2 Co1 2.2548(17)
Co1 N1 2.057(5)
Co1 S2 2.5208(17)
Co1 S1 2.5460(17)
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
C6 C1 C2 C3 -0.3(9)
S1 C1 C2 C3 -177.0(5)
C1 C2 C3 C4 -0.9(10)
C2 C3 C4 C5 0.7(10)
C3 C4 C5 C6 0.7(10)
C4 C5 C6 C1 -1.7(9)
C2 C1 C6 C5 1.5(9)
S1 C1 C6 C5 178.2(5)
S1 C7 C8 N1 -42.1(7)
S1 C7 C8 C9 141.9(5)
N1 C8 C9 C10 0.0(10)
C7 C8 C9 C10 175.7(6)
C8 C9 C10 C11 -2.0(10)
C9 C10 C11 C12 2.3(10)
C10 C11 C12 N1 -0.5(9)
C10 C11 C12 C13 179.1(6)
N1 C12 C13 S2 -29.6(7)
C11 C12 C13 S2 150.8(5)
C19 C14 C15 C16 -1.0(9)
S2 C14 C15 C16 -179.9(5)
C14 C15 C16 C17 -0.8(9)
C15 C16 C17 C18 2.1(9)
C16 C17 C18 C19 -1.7(10)
C17 C18 C19 C14 -0.1(10)
C15 C14 C19 C18 1.5(9)
S2 C14 C19 C18 -179.5(5)
C11 C12 N1 C8 -1.6(9)
C13 C12 N1 C8 178.8(5)
C11 C12 N1 Co1 173.5(4)
C13 C12 N1 Co1 -6.1(7)
C9 C8 N1 C12 1.8(9)
C7 C8 N1 C12 -174.1(5)
C9 C8 N1 Co1 -173.2(5)
C7 C8 N1 Co1 10.8(7)
C2 C1 S1 C7 -102.6(5)
C6 C1 S1 C7 80.6(5)
C2 C1 S1 Co1 162.0(4)
C6 C1 S1 Co1 -14.7(6)
C8 C7 S1 C1 -75.9(5)
C8 C7 S1 Co1 42.4(5)
C15 C14 S2 C13 2.8(6)
C19 C14 S2 C13 -176.2(5)
C15 C14 S2 Co1 -91.4(5)
C19 C14 S2 Co1 89.6(5)
C12 C13 S2 C14 -67.6(5)
C12 C13 S2 Co1 39.5(4)
