Diphenyl(2-oxocyclohexyl)phosphine Sulfide
Boukraa, M.; Jouini, T.; Barkallah, S.; Ben Akacha, A.; Zantour, H.; Baccar, B.; Acta Crystallographica Section C 51 (1995) 1851–1853; doi:10.1107/S0108270195001557

data_2003883
_publ_section_title
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 Diphenyl(2-oxocyclohexyl)phosphine Sulfide
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1851
_journal_page_last               1853
_journal_paper_doi               10.1107/S0108270195001557
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from benzene'
_chemical_formula_moiety         'C18 H19 O P S'
_chemical_formula_structural     '(C~6~H~5~)~2~(C~6~H~9~O) P S'
_chemical_formula_sum            'C18 H19 O P S'
_chemical_formula_weight         314.36
_chemical_melting_point          423.15
_chemical_name_systematic
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 2-(diphenylphosphine sulfide)cyclohexanone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.526(2)
_cell_length_b                   10.194(2)
_cell_length_c                   16.391(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1591.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5763
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.79
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.27(14)
_refine_ls_extinction_coef       0.0027(28)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          0.0503
_refine_ls_shift/esd_max         -0.078
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
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calc w = 1/[\s^2^(F~o~^2^) + (0.0774P)^2^ + 0.2866P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1313
_refine_ls_wR_factor_obs         0.1257
_reflns_number_observed          2435
_reflns_number_total             2790
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1112.cif
_cod_data_source_block           aka2
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '150\%C' was changed to '423.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2003883