Triclinic polymorphs of triphenylphosphine and triphenylphosphine sulfide
Ziemer, Burkhard; Rabis, Annegrit; Hans-Uwe Steinberger; Acta Crystallographica Section C 56 (2000) e58–e59; doi:10.1107/S0108270100000433

data_2010659
_publ_section_title
;
 Triclinic polymorphs of triphenylphosphine and triphenylphosphine
 sulfide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e58
_journal_page_last               e59
_journal_paper_doi               10.1107/S0108270100000433
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H15 P S'
_chemical_formula_weight         294.33
_chemical_name_systematic
;
Triphenylphosphinsulfide
;
_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           SHELXL-97
_cell_angle_alpha                88.89(4)
_cell_angle_beta                 80.39(4)
_cell_angle_gamma                78.28(3)
_cell_formula_units_Z            4
_cell_length_a                   9.542(3)
_cell_length_b                   11.207(3)
_cell_length_c                   14.537(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1500.6(8)
_computing_cell_refinement       'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XSTEP-2.18 (Stoe & Cie, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_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 .938
_diffrn_measured_fraction_theta_max .938
_diffrn_measurement_device       'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f-oscill.,\f-incr.=1.5\%,160 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  .0502
_diffrn_reflns_av_sigmaI/netI    .0424
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13389
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable to area detector'
_diffrn_standards_interval_time  'not applicable to area detector'
_diffrn_standards_number         'not applicable to area detector'
_exptl_absorpt_coefficient_mu    .309
_exptl_absorpt_correction_T_max  .9668
_exptl_absorpt_correction_T_min  .8083
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'see _publ_section_exptl_prep'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .72
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .11
_refine_diff_density_max         .301
_refine_diff_density_min         -.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .974
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .974
_refine_ls_R_factor_all          .0387
_refine_ls_R_factor_gt           .0293
_refine_ls_shift/su_max          .044
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0786
_reflns_number_gt                4117
_reflns_number_total             5111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0201.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0500P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1500.5(8)
_cod_database_code               2010659