Synthesis and crystallographic characterization of thiazole-2-dithiocarboxylate methyl ester complexes of chromium, tungsten and iron carbonyls
Helgard G. Raubenheimer; Eugene K. Marais; Stephanie Cronje; Catharine Esterhuysen (neé Thompson); Gert J. Kruger; J. Chem. Soc., Dalton Trans.  (2000) 3016–3021; doi:10.1039/b004251j

data_7009890
_publ_section_title
;
 Synthesis and crystallographic characterization of
 thiazole-2-dithiocarboxylate methyl ester complexes of chromium,
 tungsten and iron carbonyls
;
_journal_issue                   17
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3016
_journal_page_last               3021
_journal_paper_doi               10.1039/b004251j
_journal_year                    2000
_chemical_formula_moiety         'C12 H7 Fe N O3 S3'
_chemical_formula_sum            'C12 H7 Fe N O3 S3'
_chemical_formula_weight         365.23
_chemical_name_systematic
;
  Tricarbonyl(benzothiazole-2-carbodithiomethylester)Fe(0)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.312(2)
_cell_length_b                   7.317(3)
_cell_length_c                   10.741(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     729.7(4)
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'XTAL3.4 (Hall, King & Stewart,1995)'
_computing_structure_solution    'XTAL3.4 (Hall, King & Stewart,1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD4F'
_diffrn_measurement_method       \w-2\q
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2752
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via psi scan (North et al.,1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.07
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
   w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.72P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_total             1845
_cod_data_source_file            b004251j.txt
_cod_data_source_block           2
_cod_original_cell_volume        729.6(4)
_cod_original_sg_symbol_H-M      'P 2~1~'
_cod_original_formula_sum        'C12 H7 Fe1 N1 O3 S3'
_cod_database_code               7009890