Tris(<i>tert</i>-butyl)phosphine selenide, the missing link in tris(<i>tert</i>-butyl)phosphine chalcogenide structures ^<i>t^</i>Bu~3~P=<i>X</i> (<i>X</i> = O, S, Se, Te)
Steinberger, Hans-Uwe; Ziemer, Burkhard; Meisel, Manfred; Acta Crystallographica Section C 57 (2001) 323–324; doi:10.1107/S010827010002000X

data_2011815
_publ_section_title
;
 Tris(<i>tert</i>-butyl)phosphine selenide, the missing link in
 tris(<i>tert</i>-butyl)phosphine chalcogenide structures
 ^<i>t^</i>Bu~3~P=<i>X</i> (<i>X</i> = O, S, Se, Te)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              323
_journal_page_last               324
_journal_paper_doi               10.1107/S010827010002000X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H27 P Se'
_chemical_formula_sum            'C12 H27 P Se'
_chemical_formula_weight         281.27
_chemical_name_systematic
;
Tris(tert-butyl)phosphine selenide
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4773(18)
_cell_length_b                   14.4773(18)
_cell_length_c                   14.4773(18)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     3034.3(7)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'XSTEP32  (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_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f-rotation, steps of 1.2\%, 177 exposures'
_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  .049
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20131
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  .351
_exptl_absorpt_correction_T_min  .310
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    none
_exptl_crystal_description       cube
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .56
_exptl_crystal_size_min          .52
_refine_diff_density_max         .62
_refine_diff_density_min         -.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         993
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .023
_refine_ls_R_factor_gt           .018
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.3113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .046
_reflns_number_gt                867
_reflns_number_total             993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1439.cif
_cod_data_source_block           I
_cod_database_code               2011815
_cod_database_fobs_code          2011815