#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/60/2226092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226092
loop_
_publ_author_name
'Merniz, Salah'
'Mokhtari, Mahiedine'
'Mousser, Hénia'
'Ouahab, Lahcène'
'Mousser, Abdelhamid'
_publ_section_title
;
 Pentacarbonyl(imidazolidine-2-thione-κS)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 et al., 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  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       'ω 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 sinθ/λ, 24 parameters; Parkin et al.,  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/[σ²(Fo²)+(0.0555P)²+0.8559P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.04631(4) 0.22504(4) 0.75225(2) 0.05469(14) Uani d . 1 . .
S S1 0.1747(3) 0.4882(3) 0.61423(18) 0.0631(5) Uani d . 1 . .
O O1 -0.0857(14) -0.1215(10) 0.8903(7) 0.093(2) Uani d . 1 . .
O O2 0.4366(12) 0.1909(13) 0.8942(7) 0.097(2) Uani d . 1 . .
O O3 -0.3638(10) 0.2376(10) 0.6320(6) 0.0757(17) Uani d . 1 . .
O O4 0.2472(17) 0.0053(12) 0.5555(8) 0.106(3) Uani d . 1 . .
O O5 -0.1845(13) 0.4202(12) 0.9529(6) 0.088(2) Uani d . 1 . .
N N1 0.3318(15) 0.6250(13) 0.7912(7) 0.088(3) Uani d . 1 . .
H H1 0.2360 0.5882 0.8409 0.106 Uiso d R 1 . .
N N2 0.5082(13) 0.6600(11) 0.6281(7) 0.075(2) Uani d . 1 . .
H H2 0.5434 0.6543 0.5556 0.090 Uiso d R 1 . .
C C1 -0.0386(15) 0.0069(13) 0.8400(8) 0.071(2) Uani d . 1 . .
C C2 0.3013(13) 0.2079(12) 0.8406(7) 0.0634(19) Uani d . 1 . .
C C3 -0.2170(11) 0.2399(10) 0.6719(7) 0.0533(15) Uani d . 1 . .
C C4 0.1775(14) 0.0833(12) 0.6262(8) 0.0626(19) Uani d . 1 . .
C C5 -0.0988(13) 0.3583(12) 0.8803(8) 0.0624(19) Uani d . 1 . .
C C6 0.3454(12) 0.5942(10) 0.6806(7) 0.0587(17) Uani d . 1 . .
C C7 0.4921(17) 0.7255(14) 0.8196(9) 0.077(2) Uani d . 1 . .
H H3 0.5645 0.6660 0.8816 0.093 Uiso calc R 1 . .
H H4 0.4420 0.8365 0.8422 0.093 Uiso calc R 1 . .
C C8 0.6264(17) 0.7454(15) 0.7050(9) 0.079(3) Uani d . 1 . .
H H5 0.6447 0.8656 0.6773 0.094 Uiso calc R 1 . .
H H6 0.7574 0.6884 0.7130 0.094 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
W1 0.0489(2) 0.0648(2) 0.0505(2) -0.00673(13) -0.00158(12) -0.00630(13)
S1 0.0636(11) 0.0727(12) 0.0541(10) -0.0159(9) -0.0067(8) -0.0045(9)
O1 0.103(6) 0.088(5) 0.085(5) -0.032(4) -0.016(4) 0.016(4)
O2 0.069(4) 0.141(7) 0.085(5) 0.002(4) -0.029(4) -0.010(5)
O3 0.057(3) 0.099(5) 0.074(4) -0.006(3) -0.011(3) -0.012(3)
O4 0.126(7) 0.106(6) 0.086(5) 0.018(5) 0.010(5) -0.040(5)
O5 0.089(5) 0.109(5) 0.066(4) 0.010(4) 0.010(4) -0.033(4)
N1 0.088(6) 0.119(7) 0.063(4) -0.038(5) 0.005(4) -0.024(4)
N2 0.078(5) 0.090(5) 0.059(4) -0.030(4) 0.002(4) -0.009(4)
C1 0.070(5) 0.080(6) 0.068(5) -0.013(4) -0.020(4) -0.010(4)
C2 0.057(4) 0.079(5) 0.054(4) -0.006(4) 0.001(3) -0.006(4)
C3 0.042(3) 0.064(4) 0.055(4) -0.006(3) -0.004(3) -0.007(3)
C4 0.059(4) 0.070(5) 0.060(4) -0.006(4) -0.004(4) -0.009(4)
C5 0.054(4) 0.077(5) 0.057(4) -0.012(4) -0.012(3) -0.001(4)
C6 0.061(4) 0.059(4) 0.056(4) -0.004(3) -0.002(3) -0.006(3)
C7 0.080(6) 0.079(6) 0.078(6) -0.008(5) -0.012(5) -0.022(5)
C8 0.077(6) 0.085(6) 0.077(6) -0.031(5) -0.003(5) -0.012(5)
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 0 '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'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 W1 C4 . . 87.8(4) ?
C1 W1 C3 . . 89.7(3) ?
C4 W1 C3 . . 89.5(3) ?
C1 W1 C2 . . 88.5(4) ?
C4 W1 C2 . . 92.6(4) ?
C3 W1 C2 . . 177.1(3) ?
C1 W1 C5 . . 89.7(4) ?
C4 W1 C5 . . 176.8(3) ?
C3 W1 C5 . . 88.5(3) ?
C2 W1 C5 . . 89.3(3) ?
C1 W1 S1 . . 172.4(3) ?
C4 W1 S1 . . 84.6(3) ?
C3 W1 S1 . . 89.4(2) ?
C2 W1 S1 . . 92.8(3) ?
C5 W1 S1 . . 97.8(3) ?
C6 S1 W1 . . 109.5(3) ?
C6 N1 C7 . . 113.4(8) ?
C6 N1 H1 . . 123.3 ?
C7 N1 H1 . . 123.3 ?
C6 N2 C8 . . 113.0(8) ?
C6 N2 H2 . . 123.5 ?
C8 N2 H2 . . 123.5 ?
O1 C1 W1 . . 178.9(10) ?
O2 C2 W1 . . 175.7(9) ?
O3 C3 W1 . . 175.3(8) ?
O4 C4 W1 . . 178.8(9) ?
O5 C5 W1 . . 175.0(9) ?
N2 C6 N1 . . 109.4(8) ?
N2 C6 S1 . . 124.2(7) ?
N1 C6 S1 . . 126.3(7) ?
N1 C7 C8 . . 102.3(8) ?
N1 C7 H3 . . 111.3 ?
C8 C7 H3 . . 111.3 ?
N1 C7 H4 . . 111.3 ?
C8 C7 H4 . . 111.3 ?
H3 C7 H4 . . 109.2 ?
N2 C8 C7 . . 101.7(8) ?
N2 C8 H5 . . 111.4 ?
C7 C8 H5 . . 111.4 ?
N2 C8 H6 . . 111.4 ?
C7 C8 H6 . . 111.4 ?
H5 C8 H6 . . 109.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 C1 . 1.970(10) ?
W1 C4 . 2.042(9) ?
W1 C3 . 2.049(7) ?
W1 C2 . 2.050(9) ?
W1 C5 . 2.055(10) ?
W1 S1 . 2.599(2) ?
S1 C6 . 1.711(9) ?
O1 C1 . 1.148(11) ?
O2 C2 . 1.134(12) ?
O3 C3 . 1.118(10) ?
O4 C4 . 1.130(12) ?
O5 C5 . 1.118(12) ?
N1 C6 . 1.327(11) ?
N1 C7 . 1.430(13) ?
N1 H1 . 0.8598 ?
N2 C6 . 1.294(11) ?
N2 C8 . 1.465(12) ?
N2 H2 . 0.8601 ?
C7 C8 . 1.536(17) ?
C7 H3 . 0.9700 ?
C7 H4 . 0.9700 ?
C8 H5 . 0.9700 ?
C8 H6 . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O5 2_567 0.86 2.39 3.039(11) 133.2
N2 H2 S1 2_666 0.86 2.88 3.630(9) 146.6
