#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:50:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003053.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_7003053
loop_
_publ_author_name
'Singh, Akhilesh Kumar'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Cobalt(ii) and cobalt(iii) complexes of thioether-containing
 hexadentate pyrazine amide ligands: C--S bond cleavage and
 cyclometallation reaction
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              260
_journal_page_last               270
_journal_paper_doi               10.1039/b709901k
_journal_year                    2008
_chemical_formula_moiety         'C25 H20 Cl Co N6 O6 S2'
_chemical_formula_sum            'C25 H20 Cl Co N6 O6 S2'
_chemical_formula_weight         658.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.003(5)
_cell_angle_beta                 95.062(5)
_cell_angle_gamma                103.491(5)
_cell_formula_units_Z            2
_cell_length_a                   8.363(5)
_cell_length_b                   10.980(5)
_cell_length_c                   15.046(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1327.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8907
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+8.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                4081
_reflns_number_total             6337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709901k.txt
_cod_data_source_block           16jancm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
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_database_code               7003053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co Co 0.01860(11) 0.38546(8) 0.25676(6) 0.0113(2) Uani 1 1 d . . .
S1 S 0.0742(2) 0.19946(15) 0.25764(11) 0.0159(4) Uani 1 1 d . . .
S2 S -0.2436(2) 0.33040(16) 0.28675(11) 0.0165(4) Uani 1 1 d . . .
Cl Cl 0.4125(2) 0.85467(17) 0.25590(12) 0.0270(4) Uani 1 1 d . . .
O1 O 0.1758(6) 0.5953(5) 0.4952(3) 0.0221(11) Uani 1 1 d . . .
O2 O 0.0298(7) 0.3559(6) -0.0098(3) 0.0392(15) Uani 1 1 d . . .
O3 O 0.3717(11) 0.9564(6) 0.2158(4) 0.067(3) Uani 1 1 d . . .
O4 O 0.5797(8) 0.8470(7) 0.2430(5) 0.059(2) Uani 1 1 d . . .
O5 O 0.4035(7) 0.8775(6) 0.3502(4) 0.0354(14) Uani 1 1 d . . .
O6 O 0.3000(7) 0.7402(5) 0.2169(4) 0.0325(14) Uani 1 1 d . . .
N1 N -0.0056(7) 0.5578(5) 0.2706(4) 0.0133(11) Uani 1 1 d . . .
N2 N -0.0228(8) 0.8044(6) 0.3146(4) 0.0247(14) Uani 1 1 d . . .
N3 N 0.1164(7) 0.4278(5) 0.3801(4) 0.0145(12) Uani 1 1 d . . .
N4 N -0.0643(7) 0.3478(5) 0.1307(4) 0.0181(13) Uani 1 1 d . . .
N5 N 0.2280(6) 0.4425(5) 0.2115(4) 0.0130(11) Uani 1 1 d . . .
N6 N 0.5057(8) 0.5303(6) 0.1249(4) 0.0260(14) Uani 1 1 d . . .
C1 C -0.0679(9) 0.6184(6) 0.2086(5) 0.0174(14) Uani 1 1 d . . .
H1 H -0.1062 0.5772 0.1492 0.021 Uiso 1 1 calc R . .
C2 C -0.0757(10) 0.7443(7) 0.2327(6) 0.0284(18) Uani 1 1 d . . .
H2 H -0.1202 0.7872 0.1887 0.034 Uiso 1 1 calc R . .
C3 C 0.0404(9) 0.7428(6) 0.3743(5) 0.0201(15) Uani 1 1 d . . .
H3 H 0.0827 0.7854 0.4329 0.024 Uiso 1 1 calc R . .
C4 C 0.0470(9) 0.6179(6) 0.3539(4) 0.0162(14) Uani 1 1 d . . .
C5 C 0.1187(9) 0.5452(7) 0.4181(4) 0.0180(10) Uani 1 1 d . . .
C6 C 0.1958(9) 0.3452(6) 0.4202(4) 0.0143(13) Uani 1 1 d . . .
C7 C 0.2841(9) 0.3658(7) 0.5063(5) 0.0203(15) Uani 1 1 d . . .
H7 H 0.2931 0.4424 0.5444 0.024 Uiso 1 1 calc R . .
C8 C 0.3584(9) 0.2741(7) 0.5358(5) 0.0250(17) Uani 1 1 d . . .
H8 H 0.4171 0.2885 0.5945 0.030 Uiso 1 1 calc R . .
C9 C 0.3482(9) 0.1619(7) 0.4810(5) 0.0242(16) Uani 1 1 d . . .
H9 H 0.3996 0.1003 0.5024 0.029 Uiso 1 1 calc R . .
C10 C 0.2643(9) 0.1395(7) 0.3959(5) 0.0215(15) Uani 1 1 d . . .
H10 H 0.2589 0.0635 0.3580 0.026 Uiso 1 1 calc R . .
C11 C 0.1876(9) 0.2291(7) 0.3660(5) 0.0185(15) Uani 1 1 d . . .
C12 C -0.1061(9) 0.0790(6) 0.2758(5) 0.0209(11) Uani 1 1 d . . .
H12A H -0.1892 0.0638 0.2222 0.025 Uiso 1 1 calc R . .
H12B H -0.0725 -0.0007 0.2816 0.025 Uiso 1 1 calc R . .
C13 C -0.1868(9) 0.1127(6) 0.3585(5) 0.0189(15) Uani 1 1 d . . .
H13A H -0.2439 0.0335 0.3799 0.023 Uiso 1 1 calc R . .
H13B H -0.0987 0.1589 0.4067 0.023 Uiso 1 1 calc R . .
C14 C -0.3087(9) 0.1913(6) 0.3443(5) 0.0209(11) Uani 1 1 d . . .
H14A H -0.3385 0.2197 0.4038 0.025 Uiso 1 1 calc R . .
H14B H -0.4106 0.1363 0.3094 0.025 Uiso 1 1 calc R . .
C15 C -0.3342(9) 0.2733(7) 0.1741(5) 0.0214(16) Uani 1 1 d . . .
C16 C -0.5055(9) 0.2190(7) 0.1566(5) 0.0254(17) Uani 1 1 d . . .
H16 H -0.5720 0.2068 0.2045 0.030 Uiso 1 1 calc R . .
C17 C -0.5743(10) 0.1841(9) 0.0688(6) 0.039(2) Uani 1 1 d . . .
H17 H -0.6896 0.1467 0.0558 0.046 Uiso 1 1 calc R . .
C18 C -0.4778(12) 0.2027(9) -0.0014(6) 0.043(2) Uani 1 1 d . . .
H18 H -0.5285 0.1777 -0.0617 0.051 Uiso 1 1 calc R . .
C19 C -0.3086(10) 0.2570(8) 0.0147(5) 0.0312(19) Uani 1 1 d . . .
H19 H -0.2438 0.2697 -0.0339 0.037 Uiso 1 1 calc R . .
C20 C -0.2349(9) 0.2928(7) 0.1048(5) 0.0207(15) Uani 1 1 d . . .
C21 C 0.0499(9) 0.3749(7) 0.0722(4) 0.0180(10) Uani 1 1 d . . .
C22 C 0.2162(8) 0.4324(6) 0.1220(4) 0.0167(14) Uani 1 1 d . . .
C23 C 0.3566(9) 0.4766(7) 0.0791(5) 0.0241(16) Uani 1 1 d . . .
H23 H 0.3457 0.4682 0.0152 0.029 Uiso 1 1 calc R . .
C24 C 0.5133(10) 0.5390(7) 0.2136(5) 0.0237(16) Uani 1 1 d . . .
H24 H 0.6168 0.5771 0.2482 0.028 Uiso 1 1 calc R . .
C25 C 0.3769(8) 0.4951(6) 0.2588(5) 0.0183(14) Uani 1 1 d . . .
H25 H 0.3890 0.5023 0.3227 0.022 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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'
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
N3 Co N5 92.7(2) . . ?
N3 Co N4 176.0(2) . . ?
N5 Co N4 83.3(2) . . ?
N3 Co N1 83.8(2) . . ?
N5 Co N1 89.7(2) . . ?
N4 Co N1 96.0(2) . . ?
N3 Co S1 88.47(17) . . ?
N5 Co S1 87.66(17) . . ?
N4 Co S1 91.54(18) . . ?
N1 Co S1 171.69(17) . . ?
N3 Co S2 96.16(18) . . ?
N5 Co S2 169.61(17) . . ?
N4 Co S2 87.80(18) . . ?
N1 Co S2 85.97(17) . . ?
S1 Co S2 97.93(7) . . ?
C11 S1 C12 100.7(3) . . ?
C11 S1 Co 97.3(2) . . ?
C12 S1 Co 111.7(3) . . ?
C15 S2 C14 102.1(3) . . ?
C15 S2 Co 96.8(2) . . ?
C14 S2 Co 118.7(3) . . ?
O6 Cl O3 109.2(4) . . ?
O6 Cl O5 111.1(4) . . ?
O3 Cl O5 107.9(4) . . ?
O6 Cl O4 109.3(4) . . ?
O3 Cl O4 111.1(5) . . ?
O5 Cl O4 108.2(4) . . ?
C1 N1 C4 119.3(6) . . ?
C1 N1 Co 127.9(5) . . ?
C4 N1 Co 112.9(4) . . ?
C2 N2 C3 117.8(6) . . ?
C5 N3 C6 124.6(6) . . ?
C5 N3 Co 115.2(4) . . ?
C6 N3 Co 119.8(4) . . ?
C21 N4 C20 124.4(6) . . ?
C21 N4 Co 116.1(5) . . ?
C20 N4 Co 119.5(4) . . ?
C22 N5 C25 118.5(6) . . ?
C22 N5 Co 113.3(4) . . ?
C25 N5 Co 128.1(5) . . ?
C24 N6 C23 116.0(7) . . ?
N1 C1 C2 119.0(7) . . ?
N2 C2 C1 122.0(7) . . ?
N2 C3 C4 122.0(7) . . ?
N1 C4 C3 119.9(6) . . ?
N1 C4 C5 115.9(6) . . ?
C3 C4 C5 124.0(6) . . ?
O1 C5 N3 127.8(6) . . ?
O1 C5 C4 120.1(6) . . ?
N3 C5 C4 112.1(6) . . ?
N3 C6 C7 127.1(6) . . ?
N3 C6 C11 115.5(6) . . ?
C7 C6 C11 117.4(6) . . ?
C8 C7 C6 120.0(7) . . ?
C9 C8 C7 121.1(7) . . ?
C10 C9 C8 120.3(7) . . ?
C9 C10 C11 119.3(7) . . ?
C10 C11 C6 122.0(6) . . ?
C10 C11 S1 119.7(5) . . ?
C6 C11 S1 118.4(5) . . ?
C13 C12 S1 114.2(5) . . ?
C14 C13 C12 115.0(6) . . ?
C13 C14 S2 117.0(5) . . ?
C20 C15 C16 121.6(7) . . ?
C20 C15 S2 118.6(6) . . ?
C16 C15 S2 119.6(5) . . ?
C17 C16 C15 118.5(7) . . ?
C16 C17 C18 121.0(8) . . ?
C17 C18 C19 121.3(8) . . ?
C18 C19 C20 118.7(8) . . ?
C15 C20 C19 119.0(7) . . ?
C15 C20 N4 116.5(6) . . ?
C19 C20 N4 124.6(7) . . ?
O2 C21 N4 128.5(7) . . ?
O2 C21 C22 121.2(6) . . ?
N4 C21 C22 110.3(6) . . ?
N5 C22 C23 120.1(6) . . ?
N5 C22 C21 116.9(6) . . ?
C23 C22 C21 123.0(6) . . ?
N6 C23 C22 122.5(7) . . ?
N6 C24 C25 123.3(7) . . ?
N5 C25 C24 119.6(7) . . ?
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
Co N3 1.925(6) . ?
Co N5 1.927(5) . ?
Co N4 1.928(6) . ?
Co N1 1.942(5) . ?
Co S1 2.199(2) . ?
Co S2 2.234(2) . ?
S1 C11 1.771(7) . ?
S1 C12 1.821(7) . ?
S2 C15 1.780(8) . ?
S2 C14 1.831(7) . ?
Cl O6 1.416(5) . ?
Cl O3 1.418(6) . ?
Cl O5 1.426(6) . ?
Cl O4 1.449(7) . ?
O1 C5 1.234(8) . ?
O2 C21 1.220(8) . ?
N1 C1 1.338(8) . ?
N1 C4 1.339(8) . ?
N2 C2 1.322(10) . ?
N2 C3 1.325(9) . ?
N3 C5 1.349(8) . ?
N3 C6 1.397(8) . ?
N4 C21 1.359(9) . ?
N4 C20 1.415(9) . ?
N5 C22 1.333(8) . ?
N5 C25 1.347(8) . ?
N6 C24 1.323(10) . ?
N6 C23 1.341(9) . ?
C1 C2 1.410(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.487(9) . ?
C6 C7 1.402(9) . ?
C6 C11 1.424(9) . ?
C7 C8 1.391(10) . ?
C8 C9 1.391(10) . ?
C9 C10 1.373(10) . ?
C10 C11 1.384(9) . ?
C12 C13 1.519(10) . ?
C13 C14 1.497(10) . ?
C15 C20 1.394(10) . ?
C15 C16 1.407(10) . ?
C16 C17 1.371(11) . ?
C17 C18 1.389(13) . ?
C18 C19 1.390(12) . ?
C19 C20 1.415(10) . ?
C21 C22 1.484(9) . ?
C22 C23 1.401(10) . ?
C24 C25 1.395(10) . ?
