Structure, Bonding, and Reactivity of the Organometallic 1,3,2,4-Dithiadiazole Complex CpCoS2N2
Van Droogenbroeck, Joris; Van Alsenoy, Christian; Aucott, Stephen M.; Woollins, J. Derek; Hunter, Allen D.; Blockhuys, Frank; Organometallics 24 (2005) 1004–; doi:10.1021/om0494059

data_4075767
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0297P)^2^+0.3327P] where P=(Fo^2^+2Fc^2^)/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