(η5-Cyclopentadienyl)[2-(1,1-diphenylethyl-C^2^)phenyl-C^1^]oxo (trimethylsilylmethylthio)tungsten, [WO(C~4~H~11~SSi)(C~5~H~5~)(C~20~H~16~)]
Brunet, Nathalie; Legzdins, Peter; Trotter, James; Yee, Vivien C.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 193–195; doi:10.1107/S0108270194007079

data_2003191
_publ_section_title
;
 (\h5-Cyclopentadienyl)[2-(1,1-diphenylethyl-C^2^)phenyl-C^1^]oxo
 (trimethylsilylmethylthio)tungsten, [WO(C~4~H~11~SSi)(C~5~H~5~)(C~20~H~16~)]
;
_journal_coeditor_code           BK1047
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              193
_journal_page_last               195
_journal_paper_doi               10.1107/S0108270194007079
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C29 H32 O S Si W'
_chemical_formula_structural
;
(C5 H5) W O (S C H2 Si (C H3)3) (C H2 C (C6 H5)2 C6 H4)
;
_chemical_formula_sum            'C29 H32 O S Si W'
_chemical_formula_weight         640.57
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)[\h^2^-diphenyl(o-phenylene)methyl]
oxo(trimethylsilylmethylthio)tungsten(VI)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                72.18(1)
_cell_angle_beta                 79.37(1)
_cell_angle_gamma                76.90(3)
_cell_formula_units_Z            2
_cell_length_a                   9.415(2)
_cell_length_b                   11.539(3)
_cell_length_c                   13.388(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      21.9
_cell_volume                     1338.2(5)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ORFLS (Busing, Martin & Levy, 1962)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD4-F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Molybdenum K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6097
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        '6.0 decay'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.57
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.9
_refine_diff_density_min         -1.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_obs          .027
_refine_ls_shift/esd_max         .05
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_obs         .032
_refine_special_details
;
sfls: F    calc weight    full matrix
;
_reflns_number_observed          5059
_reflns_number_total             6097
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1047.cif
_cod_data_source_block           yee1
_cod_depositor_comments
;
 Adding additional information from the original data file.

 Antanas Vaitkus,
 2017-01-26

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

 Marking atom 'Cp' as a dummy atom.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003191