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_7009889
_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         'C10 H7 Cr N O4 S3'
_chemical_formula_sum            'C10 H7 Cr N O4 S3'
_chemical_formula_weight         353.35
_chemical_name_systematic
;
  Tetracarbonyl(4-methylthiazole-2-carbodithiomethylester)Cr(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.854(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.948(2)
_cell_length_b                   16.647(3)
_cell_length_c                   9.4732(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     1397.9(5)
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.009
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2535
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via psi scan (North et al.,1968)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.07
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
   w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.7200P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.036
_refine_ls_wR_factor_obs         0.036
_reflns_number_total             1941
_cod_data_source_file            b004251j.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2~1~/n'
_cod_original_formula_sum        'C10 H7 Cr1 N1 O4 S3'
_cod_database_code               7009889