#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012064.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_2012064 loop_ _publ_author_name 'Steinberger, Hans-Uwe' 'Ziemer, Burkhard' 'Meisel, Manfred' _publ_section_title ; Tris(tert-butyl)phosphine sulfide, a phosphine sulfide with three bulky substituents ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 835 _journal_page_last 837 _journal_paper_doi 10.1107/S0108270101005959 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C12 H27 P S' _chemical_formula_sum 'C12 H27 P S' _chemical_formula_weight 234.37 _chemical_name_systematic ; tris-tert.-butyl-phosphine sulfide ; _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 14.232(12) _cell_length_b 14.232(12) _cell_length_c 14.232(12) _cell_measurement_reflns_used 39 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 15.0 _cell_measurement_theta_min 14.0 _cell_volume 2883(4) _computing_cell_refinement STADI4-1.06 _computing_data_collection 'STADI4-1.06 (Stoe & Cie, 1997)' _computing_data_reduction 'XRED1.07 (Stoe & Cie, 1997)' _computing_molecular_graphics 'XSTEP2.18 (Stoe & Cie, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 180(2) _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device 'Stoe STADI-4 diffractometer' _diffrn_measurement_method 2\Q/\w-scan,ratio=0,width(\w)=3.2-3.2\% _diffrn_radiation_monochromator 'planar graphite' _diffrn_radiation_source 'fine-focus sealed X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0088 _diffrn_reflns_av_sigmaI/netI .0159 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 1065 _diffrn_reflns_theta_full 25.49 _diffrn_reflns_theta_max 25.49 _diffrn_reflns_theta_min 2.48 _diffrn_standards_decay_% 1.7 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .304 _exptl_absorpt_correction_T_max .8456 _exptl_absorpt_correction_T_min .8197 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; (North et al., 1968) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.080 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description cube _exptl_crystal_F_000 1040 _exptl_crystal_size_max .68 _exptl_crystal_size_mid .60 _exptl_crystal_size_min .57 _refine_diff_density_max .350 _refine_diff_density_min -.338 _refine_ls_extinction_coef .0027(5) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.329 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 57 _refine_ls_number_reflns 901 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.347 _refine_ls_R_factor_all .072 _refine_ls_R_factor_gt .063 _refine_ls_shift/su_max .003 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+9.0951P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .136 _reflns_number_gt 816 _reflns_number_total 901 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bj1020.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 2012064 _cod_database_fobs_code 2012064 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y-1/2, z-1/2, x' 'y, -z-1/2, x-1/2' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z-1/2, x, -y-1/2' '-z-1/2, x-1/2, y' loop_ _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 _atom_site_type_symbol C1 .3148(3) .6808(3) .0288(3) .0322(10) Uani d D 1 . . C C2 .3563(5) .7782(4) .0032(5) .0418(18) Uani d PD .697(10) A 1 C H2A .3397 .8238 .0520 .063 Uiso calc PR .697(10) A 1 H H2B .3307 .7989 -.0573 .063 Uiso calc PR .697(10) A 1 H H2C .4249 .7735 -.0013 .063 Uiso calc PR .697(10) A 1 H C2S .3013(11) .7852(10) .0128(12) .0418(18) Uani d PD .303(10) A 2 C H2S1 .2540 .8092 .0567 .063 Uiso calc PR .303(10) A 2 H H2S2 .2802 .7960 -.0519 .063 Uiso calc PR .303(10) A 2 H H2S3 .3610 .8179 .0232 .063 Uiso calc PR .303(10) A 2 H C3 .3540(6) .6089(5) -.0403(5) .043(2) Uani d PD .697(10) A 1 C H3A .4217 .6017 -.0299 .047 Uiso calc PR .697(10) A 1 H H3B .3428 .6305 -.1047 .047 Uiso calc PR .697(10) A 1 H H3C .3227 .5483 -.0306 .047 Uiso calc PR .697(10) A 1 H C3S .3899(11) .6447(13) -.0403(13) .043(2) Uani d PD .303(10) A 2 C H3SA .3995 .5772 -.0307 .047 Uiso calc PR .303(10) A 2 H H3SB .4491 .6781 -.0294 .047 Uiso calc PR .303(10) A 2 H H3SC .3689 .6559 -.1050 .047 Uiso calc PR .303(10) A 2 H C4 .2092(5) .6917(6) .0152(5) .0440(19) Uani d PD .697(10) A 1 C H4A .1851 .7386 .0595 .048 Uiso calc PR .697(10) A 1 H H4B .1782 .6313 .0266 .048 Uiso calc PR .697(10) A 1 H H4C .1963 .7123 -.0493 .048 Uiso calc PR .697(10) A 1 H C4S .2166(10) .6368(11) .0064(12) .0440(19) Uani d PD .303(10) A 2 C H4SA .2197 .5685 .0145 .048 Uiso calc PR .303(10) A 2 H H4SB .1992 .6515 -.0586 .048 Uiso calc PR .303(10) A 2 H H4SC .1695 .6629 .0492 .048 Uiso calc PR .303(10) A 2 H P .34295(6) .65705(6) .15705(6) .0210(4) Uani d S 1 A . P S .26333(6) .73667(6) .23667(6) .0275(5) Uani d S 1 . . S 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 C1 .038(2) .036(2) .023(2) .0033(18) -.0031(17) .0008(17) C2 .058(5) .041(3) .026(3) .008(4) .007(4) .002(2) C2S .058(5) .041(3) .026(3) .008(4) .007(4) .002(2) C3 .052(5) .050(5) .026(3) .012(3) -.002(3) -.010(3) C3S .052(5) .050(5) .026(3) .012(3) -.002(3) -.010(3) C4 .042(3) .055(5) .035(3) .010(4) -.011(3) .001(4) C4S .042(3) .055(5) .035(3) .010(4) -.011(3) .001(4) P .0210(4) .0210(4) .0210(4) .0011(4) .0011(4) -.0011(4) S .0275(5) .0275(5) .0275(5) .0038(4) .0038(4) -.0038(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 '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 C2S C1 C4 . . 75.9(7) C2S C1 C3 . . 127.4(8) C4 C1 C3 . . 110.4(5) C2S C1 C3S . . 108.6(9) C4 C1 C3S . . 129.6(8) C3 C1 C3S . . 27.3(5) C2S C1 C2 . . 30.3(5) C4 C1 C2 . . 104.8(5) C3 C1 C2 . . 108.0(5) C3S C1 C2 . . 83.3(7) C2S C1 C4S . . 104.4(8) C4 C1 C4S . . 29.9(5) C3 C1 C4S . . 85.8(7) C3S C1 C4S . . 110.9(9) C2 C1 C4S . . 130.6(7) C2S C1 P . . 110.2(7) C4 C1 P . . 110.4(4) C3 C1 P . . 115.0(4) C3S C1 P . . 114.1(8) C2 C1 P . . 107.7(3) C4S C1 P . . 108.2(7) C1 P C1 . 8_655 109.64(13) C1 P C1 . 11_564 109.64(13) C1 P C1 8_655 11_564 109.64(13) C1 P S . . 109.30(13) C1 P S 8_655 . 109.30(13) C1 P S 11_564 . 109.30(13) 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 C1 C2S . 1.515(13) ? C1 C4 . 1.524(7) ? C1 C3 . 1.524(7) ? C1 C3S . 1.540(14) ? C1 C2 . 1.551(7) ? C1 C4S . 1.564(14) ? C1 P . 1.899(4) ? P C1 8_655 1.899(4) ? P C1 11_564 1.899(4) ? P S . 1.963(3) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion C2S C1 P C1 8_655 160.9(7) C4 C1 P C1 8_655 79.1(5) C3 C1 P C1 8_655 -46.6(4) C3S C1 P C1 8_655 -76.6(7) C2 C1 P C1 8_655 -167.1(3) C4S C1 P C1 8_655 47.4(7) C2S C1 P C1 11_564 -78.6(7) C4 C1 P C1 11_564 -160.5(4) C3 C1 P C1 11_564 73.8(4) C3S C1 P C1 11_564 43.8(7) C2 C1 P C1 11_564 -46.7(5) C4S C1 P C1 11_564 167.8(6) C2S C1 P S . 41.1(7) C4 C1 P S . -40.7(4) C3 C1 P S . -166.4(4) C3S C1 P S . 163.6(7) C2 C1 P S . 73.1(4) C4S C1 P S . -72.4(7) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 14598514