#------------------------------------------------------------------------------ #$Date: 2014-10-25 18:05:32 +0100 (Sat, 25 Oct 2014) $ #$Revision: 125872 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003191.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003191 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 193 _journal_page_last 195 _journal_coeditor_code BK1047 _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~)] ; loop_ _publ_author_name 'Nathalie Brunet' 'Peter Legzdins' 'James Trotter' 'Vivien C. Yee' _chemical_formula_moiety 'C29 H32 O S Si W' _chemical_formula_sum '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_analytical ? _chemical_formula_weight 640.57 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 9.415(2) _cell_length_b 11.539(3) _cell_length_c 13.388(2) _cell_angle_alpha 72.18(1) _cell_angle_beta 79.37(1) _cell_angle_gamma 76.90(3) _cell_volume 1338.2(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.60 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Molybdenum K\a~1~' _diffrn_radiation_wavelength 0.70930 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 21.9 _cell_measurement_theta_max 23.1 _exptl_absorpt_coefficient_mu 4.57 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_colour orange _diffrn_measurement_device 'Enraf-Nonius CAD4-F' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type ; analytical (de Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.32 _exptl_absorpt_correction_T_max 0.70 _diffrn_reflns_number 6097 _reflns_number_total 6097 _reflns_number_observed 5059 _reflns_observed_criterion 'I>3\s(I)' _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.5 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% '6.0 decay' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .027 _refine_ls_wR_factor_obs .032 _refine_ls_wR_factor_all .032 _refine_ls_goodness_of_fit_obs 1.25 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 5059 _refine_ls_number_parameters 298 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme '1/\s^2^(F)' _refine_ls_shift/esd_max .05 _refine_diff_density_max 1.9 _refine_diff_density_min -1.1 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv W .28980(2) .01377(1) .16476(1) .032 S .19993(12) .20583(9) .21432(8) .042 Si .20743(15) .47831(11) .12039(11) .050 O .4570(3) .0530(3) .1107(2) .045 C1 .1403(7) -.1153(5) .1307(5) .067 C2 .0393(5) -.0165(7) .1532(4) .067 C3 .0722(7) .0899(5) .0775(5) .071 C4 .1884(7) .0564(7) .0070(4) .075 C5 .2342(6) -.0686(6) .0403(4) .064 C6 .2465(6) .3228(4) .0932(4) .053 C7 .3057(7) .4703(6) .2294(5) .076 C8 .0065(7) .5250(6) .1557(6) .083 C9 .2730(9) .5906(6) -.0028(6) .090 C10 .2471(4) -.0290(3) .3399(3) .035 C11 .2475(4) -.1659(3) .4040(3) .034 C12 .3684(4) -.2360(4) .3414(3) .036 C13 .3983(4) -.1753(4) .2341(3) .036 C14 .5104(5) -.2353(4) .1725(3) .046 C15 .5905(5) -.3505(5) .2150(4) .053 C16 .5602(5) -.4096(4) .3213(4) .052 C17 .4500(5) -.3528(4) .3836(3) .046 C18 .0982(4) -.2034(4) .4099(3) .039 C19 -.0333(5) -.1217(4) .4254(4) .051 C20 -.1674(5) -.1513(6) .4293(5) .067 C21 -.1759(6) -.2662(7) .4203(6) .082 C22 -.0498(6) -.3474(6) .4073(6) .076 C23 .0874(5) -.3176(4) .4031(4) .053 C24 .2848(4) -.1837(4) .5160(3) .037 C25 .4203(5) -.1622(4) .5268(3) .047 C26 .4572(6) -.1738(5) .6249(4) .060 C27 .3600(6) -.2063(6) .7148(4) .065 C28 .2266(6) -.2288(5) .7062(3) .060 C29 .1890(5) -.2196(4) .6071(3) .048 Cp .1349 -.0108 .0817 .07 H1 .145 -.202 .170 .080 H2 -.040 -.021 .211 .081 H3 .022 .174 .075 .085 H4 .231 .112 -.056 .089 H5 .317 -.117 .007 .076 H6a .351 .302 .068 .066 H6b .188 .325 .039 .066 H7a .285 .551 .243 .094 H7b .273 .408 .293 .094 H7c .412 .447 .210 .094 H8a -.013 .606 .170 .104 H8b -.045 .530 .097 .104 H8c -.028 .464 .219 .104 H9a .254 .673 .008 .112 H9b .379 .565 -.021 .112 H9c .221 .593 -.060 .112 H10a .322 .000 .363 .043 H10b .150 .018 .358 .043 H14 .532 -.195 .098 .056 H15 .668 -.390 .171 .063 H16 .616 -.491 .352 .063 H17 .429 -.395 .458 .055 H19 -.029 -.042 .434 .062 H20 -.257 -.092 .438 .081 H21 -.271 -.288 .423 .098 H22 -.055 -.428 .401 .092 H23 .176 -.378 .395 .064 H25 .490 -.139 .464 .056 H26 .552 -.159 .631 .072 H27 .386 -.213 .784 .078 H28 .158 -.251 .769 .072 H29 .096 -.238 .602 .057 _cod_database_code 2003191 _journal_issue 2