#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:20:33 +0100 (lun 21 de mar de 2016) $
#$Revision: 178646 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075767.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_4075767
loop_
_publ_author_name
'Van Droogenbroeck, Joris'
'Van Alsenoy, Christian'
'Aucott, Stephen M.'
'Woollins, J. Derek'
'Hunter, Allen D.'
'Blockhuys, Frank'
_publ_section_title
;
 Structure, Bonding, and Reactivity of the Organometallic
 1,3,2,4-Dithiadiazole Complex CpCoS2N2
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1004
_journal_paper_doi               10.1021/om0494059
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C5 H5 Co N2 S2'
_chemical_formula_sum            'C5 H5 Co N2 S2'
_chemical_formula_weight         216.16
_chemical_name_common            CpCoNSNS
_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                 105.236(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8192(15)
_cell_length_b                   17.670(6)
_cell_length_c                   7.2905(19)
_cell_measurement_reflns_used    4588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3112
_cell_measurement_theta_min      2.3088
_cell_volume                     723.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5030
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  0.6876
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption 
Correction Program.
University of Gottingen, Germany, 2001
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0307(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                1717
_reflns_number_total             1779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0494059si20040802_093711.cif
_cod_data_source_block           consns
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4075767
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
Co1 Co 0.18537(3) 0.631680(10) 0.12638(3) 0.01709(9) Uani 1 1 d
N1 N -0.0984(2) 0.67186(8) -0.00246(18) 0.0262(3) Uani 1 1 d
S1 S 0.19611(7) 0.56510(2) -0.10590(5) 0.02784(11) Uani 1 1 d
N2 N -0.0484(3) 0.58326(8) -0.27660(18) 0.0274(3) Uani 1 1 d
S2 S -0.21144(7) 0.64429(3) -0.20918(6) 0.02863(11) Uani 1 1 d
C1 C 0.3484(3) 0.71209(9) 0.3234(2) 0.0245(3) Uani 1 1 d
H1 H 0.333(4) 0.7668(13) 0.306(3) 0.032(5) Uiso 1 1 d
C2 C 0.5194(3) 0.66544(12) 0.2712(2) 0.0315(4) Uani 1 1 d
H2 H 0.624(4) 0.6807(13) 0.210(3) 0.041(6) Uiso 1 1 d
C3 C 0.4773(3) 0.58986(11) 0.3189(2) 0.0352(4) Uani 1 1 d
H3 H 0.556(4) 0.5478(15) 0.292(4) 0.053(7) Uiso 1 1 d
C4 C 0.2784(3) 0.59003(10) 0.3974(2) 0.0306(4) Uani 1 1 d
H4 H 0.207(4) 0.5478(13) 0.434(3) 0.042(6) Uiso 1 1 d
C5 C 0.2016(3) 0.66570(9) 0.4020(2) 0.0231(3) Uani 1 1 d
H5 H 0.062(4) 0.6822(12) 0.445(3) 0.034(5) Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01778(13) 0.01873(12) 0.01396(12) -0.00104(6) 0.00273(8) 0.00090(6)
N1 0.0218(6) 0.0339(7) 0.0210(6) -0.0032(5) 0.0024(5) 0.0067(5)
S1 0.0311(2) 0.0295(2) 0.02114(19) -0.00715(14) 0.00377(15) 0.00736(15)
N2 0.0305(7) 0.0308(7) 0.0192(6) -0.0036(5) 0.0037(5) -0.0031(5)
S2 0.0224(2) 0.0399(2) 0.01993(19) -0.00266(15) -0.00091(15) 0.00303(15)
C1 0.0266(7) 0.0251(7) 0.0195(6) -0.0041(5) 0.0024(6) -0.0045(6)
C2 0.0187(7) 0.0517(11) 0.0223(7) -0.0084(7) 0.0024(6) -0.0032(7)
C3 0.0353(9) 0.0406(9) 0.0218(7) -0.0067(7) -0.0063(7) 0.0194(7)
C4 0.0448(10) 0.0256(8) 0.0165(6) 0.0021(6) -0.0006(6) -0.0010(7)
C5 0.0243(7) 0.0287(7) 0.0157(6) -0.0036(5) 0.0042(5) -0.0014(6)
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'
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
N1 Co1 C3 168.13(7)
N1 Co1 C4 127.93(7)
C3 Co1 C4 40.72(8)
N1 Co1 C2 139.98(8)
C3 Co1 C2 40.67(9)
C4 Co1 C2 68.34(8)
N1 Co1 C1 106.25(7)
C3 Co1 C1 67.84(7)
C4 Co1 C1 67.59(7)
C2 Co1 C1 40.42(7)
N1 Co1 C5 101.04(6)
C3 Co1 C5 67.69(7)
C4 Co1 C5 40.11(7)
C2 Co1 C5 67.65(6)
C1 Co1 C5 39.80(6)
N1 Co1 S1 91.02(5)
C3 Co1 S1 99.10(5)
C4 Co1 S1 121.83(5)
C2 Co1 S1 111.02(5)
C1 Co1 S1 148.24(5)
C5 Co1 S1 161.84(5)
S2 N1 Co1 118.32(8)
N2 S1 Co1 107.40(5)
S2 N2 S1 111.22(8)
N1 S2 N2 112.04(7)
C5 C1 C2 108.28(15)
C5 C1 Co1 70.50(9)
C2 C1 Co1 68.91(9)
C5 C1 H1 125.9(12)
C2 C1 H1 125.8(12)
Co1 C1 H1 125.5(13)
C3 C2 C1 107.64(16)
C3 C2 Co1 69.48(10)
C1 C2 Co1 70.68(9)
C3 C2 H2 126.5(15)
C1 C2 H2 125.6(15)
Co1 C2 H2 120.9(16)
C2 C3 C4 107.97(15)
C2 C3 Co1 69.85(9)
C4 C3 Co1 69.90(10)
C2 C3 H3 125.5(16)
C4 C3 H3 126.3(16)
Co1 C3 H3 120.9(16)
C5 C4 C3 107.94(16)
C5 C4 Co1 71.16(8)
C3 C4 Co1 69.38(10)
C5 C4 H4 126.1(15)
C3 C4 H4 125.9(15)
Co1 C4 H4 122.9(15)
C4 C5 C1 108.15(14)
C4 C5 Co1 68.74(8)
C1 C5 Co1 69.71(8)
C4 C5 H5 125.3(13)
C1 C5 H5 126.4(13)
Co1 C5 H5 123.9(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 N1 1.8159(14)
Co1 C3 2.0371(17)
Co1 C4 2.0439(16)
Co1 C2 2.0419(17)
Co1 C1 2.0653(15)
Co1 C5 2.0756(15)
Co1 S1 2.0764(6)
N1 S2 1.5557(14)
S1 N2 1.6568(15)
N2 S2 1.5971(15)
C1 C5 1.409(2)
C1 C2 1.419(2)
C1 H1 0.98(2)
C2 C3 1.417(3)
C2 H2 0.89(3)
C3 C4 1.420(3)
C3 H3 0.92(3)
C4 C5 1.413(2)
C4 H4 0.92(2)
C5 H5 0.99(2)
