#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304311.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_4304311
loop_
_publ_author_name
'Jennifer L. Hess'
'Harold L. Conder'
'Kayla N. Green'
'Marcetta Y. Darensbourg'
_publ_section_title
;
Electronic Effects of (N2S2)M(NO) Complexes (M = Fe, Co) as
Metallodithiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2056
_journal_page_last               2063
_journal_paper_doi               10.1021/ic7017874
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C9 H18 Co N3 O S2'
_chemical_formula_weight         307.31
_chemical_name_common            (bme-dach)Co(NO)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.381(5)
_cell_angle_beta                 99.590(6)
_cell_angle_gamma                114.090(5)
_cell_formula_units_Z            2
_cell_length_a                   7.382(2)
_cell_length_b                   8.006(3)
_cell_length_c                   11.854(4)
_cell_measurement_reflns_used    394
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      2.87
_cell_volume                     612.6(4)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1742
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3620
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.7243
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc                                                                         
 [0.00000+1.00000exp(1.00(sinθ/λ)²)]/                                      
   [σ²(Fo²)+0.0000+0.0000*P+(0.0500P)²+0.0000sinθ/λ]                  
 where P = 0.33333Fo² + 0.66667Fc²                                         
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                1004
_reflns_number_total             2017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7017874-file003_1.cif
_cod_data_source_block           (bme-dach)Co(NO)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        612.6(3)
_cod_database_code               4304311
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
Co1 Co 0.14451(19) 0.19268(17) 0.25137(10) 0.0273(4) Uani 1 1 d . . .
S1 S -0.0219(4) 0.2925(3) 0.1248(2) 0.0353(7) Uani 1 1 d . . .
S2 S -0.1314(4) -0.0435(3) 0.2714(2) 0.0380(7) Uani 1 1 d . . .
O1 O 0.1032(10) 0.4225(9) 0.4178(5) 0.0508(19) Uani 1 1 d . . .
N1 N 0.3913(10) 0.3219(9) 0.1974(6) 0.0269(17) Uani 1 1 d . . .
N2 N 0.3101(10) 0.0721(10) 0.3159(6) 0.0284(18) Uani 1 1 d . . .
N3 N 0.2165(12) 0.3680(10) 0.3838(6) 0.036(2) Uani 1 1 d . . .
C1 C 0.1965(14) 0.4344(14) 0.0705(9) 0.044(3) Uani 1 1 d . . .
H1A H 0.1958 0.3607 -0.0044 0.053 Uiso 1 1 calc R . .
H1B H 0.1853 0.5486 0.0553 0.053 Uiso 1 1 calc R . .
C2 C 0.3903(13) 0.4895(12) 0.1590(8) 0.034(2) Uani 1 1 d . . .
H2A H 0.4042 0.5844 0.2277 0.041 Uiso 1 1 calc R . .
H2B H 0.5080 0.5466 0.1245 0.041 Uiso 1 1 calc R . .
C3 C 0.5758(13) 0.3781(12) 0.2992(7) 0.034(2) Uani 1 1 d . . .
H3A H 0.6081 0.5006 0.3509 0.041 Uiso 1 1 calc R . .
H3B H 0.6968 0.3907 0.2689 0.041 Uiso 1 1 calc R . .
C4 C 0.5223(15) 0.2205(13) 0.3703(8) 0.045(3) Uani 1 1 d . . .
H4A H 0.6197 0.1647 0.3699 0.054 Uiso 1 1 calc R . .
H4B H 0.5345 0.2762 0.4531 0.054 Uiso 1 1 calc R . .
C5 C 0.3913(14) 0.1814(12) 0.0956(7) 0.034(2) Uani 1 1 d . . .
H5A H 0.2559 0.1223 0.0381 0.041 Uiso 1 1 calc R . .
H5B H 0.4961 0.2488 0.0550 0.041 Uiso 1 1 calc R . .
C6 C 0.4357(15) 0.0309(13) 0.1378(8) 0.039(2) Uani 1 1 d . . .
H6A H 0.4154 -0.0659 0.0683 0.046 Uiso 1 1 calc R . .
H6B H 0.5817 0.0877 0.1812 0.046 Uiso 1 1 calc R . .
C7 C 0.3101(14) -0.0618(13) 0.2139(8) 0.038(2) Uani 1 1 d . . .
H7A H 0.3611 -0.1476 0.2442 0.045 Uiso 1 1 calc R . .
H7B H 0.1673 -0.1395 0.1664 0.045 Uiso 1 1 calc R . .
C8 C 0.2238(15) -0.0279(14) 0.4028(7) 0.041(3) Uani 1 1 d . . .
H8A H 0.2420 0.0648 0.4740 0.049 Uiso 1 1 calc R . .
H8B H 0.2988 -0.1005 0.4261 0.049 Uiso 1 1 calc R . .
C9 C 0.0029(14) -0.1577(13) 0.3552(8) 0.039(3) Uani 1 1 d . . .
H9A H -0.0599 -0.1940 0.4208 0.047 Uiso 1 1 calc R . .
H9B H -0.0131 -0.2736 0.3026 0.047 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'
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 Co1 N1 96.2(3) . . ?
N3 Co1 N2 95.2(3) . . ?
N1 Co1 N2 80.6(3) . . ?
N3 Co1 S2 103.0(2) . . ?
N1 Co1 S2 158.7(2) . . ?
N2 Co1 S2 88.5(2) . . ?
N3 Co1 S1 101.3(2) . . ?
N1 Co1 S1 88.69(19) . . ?
N2 Co1 S1 161.2(2) . . ?
S2 Co1 S1 96.40(10) . . ?
C1 S1 Co1 97.5(3) . . ?
C9 S2 Co1 97.7(3) . . ?
C2 N1 C3 110.9(7) . . ?
C2 N1 C5 110.9(6) . . ?
C3 N1 C5 109.8(6) . . ?
C2 N1 Co1 110.2(5) . . ?
C3 N1 Co1 107.7(5) . . ?
C5 N1 Co1 107.3(5) . . ?
C8 N2 C4 110.7(7) . . ?
C8 N2 C7 110.7(7) . . ?
C4 N2 C7 109.6(7) . . ?
C8 N2 Co1 111.0(5) . . ?
C4 N2 Co1 108.2(5) . . ?
C7 N2 Co1 106.6(5) . . ?
O1 N3 Co1 124.0(7) . . ?
C2 C1 S1 109.8(6) . . ?
C1 C2 N1 109.8(7) . . ?
N1 C3 C4 108.1(7) . . ?
N2 C4 C3 109.6(7) . . ?
C6 C5 N1 111.5(7) . . ?
C7 C6 C5 115.0(7) . . ?
C6 C7 N2 113.7(7) . . ?
N2 C8 C9 111.5(7) . . ?
C8 C9 S2 110.7(6) . . ?
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
Co1 N3 1.786(7) . ?
Co1 N1 1.960(7) . ?
Co1 N2 1.969(6) . ?
Co1 S2 2.220(3) . ?
Co1 S1 2.222(2) . ?
S1 C1 1.835(9) . ?
S2 C9 1.866(8) . ?
O1 N3 1.188(8) . ?
N1 C2 1.481(9) . ?
N1 C3 1.519(10) . ?
N1 C5 1.525(10) . ?
N2 C8 1.466(9) . ?
N2 C4 1.484(11) . ?
N2 C7 1.495(11) . ?
C1 C2 1.480(12) . ?
C3 C4 1.572(12) . ?
C5 C6 1.501(10) . ?
C6 C7 1.462(11) . ?
C8 C9 1.482(12) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 S1 C1 92.5(4) . . . . ?
N1 Co1 S1 C1 -3.6(4) . . . . ?
N2 Co1 S1 C1 -58.4(8) . . . . ?
S2 Co1 S1 C1 -162.8(3) . . . . ?
N3 Co1 S2 C9 -86.6(4) . . . . ?
N1 Co1 S2 C9 67.3(6) . . . . ?
N2 Co1 S2 C9 8.4(4) . . . . ?
S1 Co1 S2 C9 170.2(3) . . . . ?
N3 Co1 N1 C2 -70.9(6) . . . . ?
N2 Co1 N1 C2 -165.2(6) . . . . ?
S2 Co1 N1 C2 134.7(6) . . . . ?
S1 Co1 N1 C2 30.3(5) . . . . ?
N3 Co1 N1 C3 50.1(6) . . . . ?
N2 Co1 N1 C3 -44.1(5) . . . . ?
S2 Co1 N1 C3 -104.3(7) . . . . ?
S1 Co1 N1 C3 151.4(5) . . . . ?
N3 Co1 N1 C5 168.2(5) . . . . ?
N2 Co1 N1 C5 74.0(5) . . . . ?
S2 Co1 N1 C5 13.8(9) . . . . ?
S1 Co1 N1 C5 -90.5(5) . . . . ?
N3 Co1 N2 C8 70.2(6) . . . . ?
N1 Co1 N2 C8 165.6(6) . . . . ?
S2 Co1 N2 C8 -32.8(6) . . . . ?
S1 Co1 N2 C8 -138.4(6) . . . . ?
N3 Co1 N2 C4 -51.5(6) . . . . ?
N1 Co1 N2 C4 44.0(6) . . . . ?
S2 Co1 N2 C4 -154.4(5) . . . . ?
S1 Co1 N2 C4 99.9(9) . . . . ?
N3 Co1 N2 C7 -169.2(5) . . . . ?
N1 Co1 N2 C7 -73.8(5) . . . . ?
S2 Co1 N2 C7 87.9(5) . . . . ?
S1 Co1 N2 C7 -17.8(11) . . . . ?
N1 Co1 N3 O1 136.4(7) . . . . ?
N2 Co1 N3 O1 -142.5(7) . . . . ?
S2 Co1 N3 O1 -52.8(7) . . . . ?
S1 Co1 N3 O1 46.5(7) . . . . ?
Co1 S1 C1 C2 -23.1(7) . . . . ?
S1 C1 C2 N1 49.6(9) . . . . ?
C3 N1 C2 C1 -172.8(7) . . . . ?
C5 N1 C2 C1 64.9(9) . . . . ?
Co1 N1 C2 C1 -53.7(8) . . . . ?
C2 N1 C3 C4 155.4(7) . . . . ?
C5 N1 C3 C4 -81.7(8) . . . . ?
Co1 N1 C3 C4 34.8(8) . . . . ?
C8 N2 C4 C3 -155.2(7) . . . . ?
C7 N2 C4 C3 82.5(8) . . . . ?
Co1 N2 C4 C3 -33.3(8) . . . . ?
N1 C3 C4 N2 -0.8(10) . . . . ?
C2 N1 C5 C6 168.3(7) . . . . ?
C3 N1 C5 C6 45.4(9) . . . . ?
Co1 N1 C5 C6 -71.3(7) . . . . ?
N1 C5 C6 C7 50.6(10) . . . . ?
C5 C6 C7 N2 -52.2(11) . . . . ?
C8 N2 C7 C6 -166.5(7) . . . . ?
C4 N2 C7 C6 -44.2(9) . . . . ?
Co1 N2 C7 C6 72.7(8) . . . . ?
C4 N2 C8 C9 171.9(7) . . . . ?
C7 N2 C8 C9 -66.4(9) . . . . ?
Co1 N2 C8 C9 51.7(8) . . . . ?
N2 C8 C9 S2 -42.7(9) . . . . ?
Co1 S2 C9 C8 15.6(7) . . . . ?
