Pentacarbonyl(imidazolidine-2-thione-κ<i>S</i>)tungsten(0)
Merniz, Salah; Mokhtari, Mahiedine; Mousser, Hénia; Ouahab, Lahcène; Mousser, Abdelhamid; Acta Crystallographica Section E 66 (2010) m629–m630; doi:10.1107/S1600536810016314

data_2226092
_publ_section_title
;
 Pentacarbonyl(imidazolidine-2-thione-\k<i>S</i>)tungsten(0)
;
_journal_coeditor_code           DN2555
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m629
_journal_page_last               m630
_journal_paper_doi               10.1107/S1600536810016314
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[W (C3 H6 N2 S) (C O)5]'
_chemical_formula_moiety         'C8 H6 N2 O5 S W'
_chemical_formula_sum            'C8 H6 N2 O5 S W'
_chemical_formula_weight         426.06
_chemical_name_systematic
;
Pentacarbonyl(imidazolidine-2-thione)tungsten(0)
;
_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           'WinGX routine-INITIALISE'
_cell_angle_alpha                84.071(5)
_cell_angle_beta                 85.042(6)
_cell_angle_gamma                87.704(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6520(10)
_cell_length_b                   7.8120(12)
_cell_length_c                   11.6240(15)
_cell_measurement_reflns_used    9229
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.998
_cell_volume                     598.27(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2623
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.838
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(cubic fit to sin\q/\l, 24 parameters; Parkin <i>et al.</i>,  1995)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.8559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2324
_reflns_number_total             2623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2555.cif
_cod_data_source_block           I
_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_database_code               2226092
_cod_database_fobs_code          2226092