Triphenylphosphine Sulfide: a Redetermination at 150K
Foces-Foces, C.; Llamas-Saiz, A.L.; Acta Crystallographica Section C 54 (1998) IUC9800013–; doi:10.1107/S0108270198099673

data_2007264
_publ_section_title
;
 Triphenylphosphine Sulfide: a Redetermination at 150K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800013
_journal_paper_doi               10.1107/S0108270198099673
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H15 P1 S1'
_chemical_formula_sum            'C18 H15 P S'
_chemical_formula_weight         294.350
_chemical_melting_point          .435E-305
_chemical_name_systematic        'Triphenylphosphine sulfide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.063(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   18.1623(7)
_cell_length_b                   9.5124(3)
_cell_length_c                   17.8745(7)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    150
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     2967.56(19)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection       'Philips PW1100'
_computing_data_reduction        'Xtal (Hall et al., 1992)'
_computing_molecular_graphics    Xtal
_computing_publication_material  Xtal_BONDLA_CIFIO
_computing_structure_refinement  Xtal_CRYLSQ
_computing_structure_solution    Xtal
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .011
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5489
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'translucent, colourless'
_exptl_crystal_density_diffrn    1.3176
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232.0
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .404
_refine_diff_density_min         -.48
_refine_ls_extinction_coef       400E1(7)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .989
_refine_ls_goodness_of_fit_obs   .99
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .04
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         .096
_refine_ls_shift/esd_mean        .009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=K/[(a+b.Fo)^2^][c+d.sin\q/\l]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .045
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          4541
_reflns_number_total             4984
_reflns_observed_criterion       refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            qa0032.cif
_cod_data_source_block           tpps
_cod_depositor_comments
;
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 'w=K/[(a+b.Fo)^2^][c+d.sin\q/\l]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=K/[(a+b.Fo)^2^][c+d.sin\q/\l]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2967.60(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H15 P1 S1'
_cod_database_code               2007264
_cod_database_fobs_code          2007264