Tris[1,2,3(η^5^)-methylcyclopentadienyl]-μ~3~-sulfido-tri-μ~2~-sulfido-tritungsten <i>p</i>-toluenesulfonate
Herbst, Konrad; Dahlenburg, Lutz; Acta Crystallographica Section E 63 (2007) m1099–m1100; doi:10.1107/S1600536807011762

data_2213035
_publ_section_title
;Tris[1,2,3(\h^5^)-methylcyclopentadienyl]-\m~3~-sulfido-tri-\m~2~-sulfido-tritungsten
 <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           SU2012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1099
_journal_page_last               m1100
_journal_paper_doi               10.1107/S1600536807011762
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[W3 (C6 H7)3 S4] C7 H7 S O3'
_chemical_formula_moiety         'C18 H21 S4 W3 +, C7 H7 O3 S -'
_chemical_formula_sum            'C25 H28 O3 S5 W3'
_chemical_formula_weight         1088.32
_chemical_name_systematic
;
Tris[1,2,3(\h^5^)-methylcyclopentadienyl]-\m~3~-sulfido-tri-\m~2~-sulfido-
tritungsten <i>p</i>-toluenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.05(3)
_cell_angle_beta                 95.12(3)
_cell_angle_gamma                94.610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6290(10)
_cell_length_b                   11.365(2)
_cell_length_c                   11.440(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      9.7
_cell_volume                     1367.7(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 MACH3'
_diffrn_measurement_method       'nonprofiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7430
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.994
_exptl_absorpt_correction_T_max  0.4032
_exptl_absorpt_correction_T_min  0.0387
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.825
_refine_diff_density_min         -3.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+8.5188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                6357
_reflns_number_total             6917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2012.cif
_cod_data_source_block           I
_cod_database_code               2213035
_cod_database_fobs_code          2213035