Triphenyl[(4-phenylbenzoyl)methyl]phosphonium trifluoromethanesulfonate
Rizzoli, Corrado; Karami, Kazem; Salah, Mina Mohamadi; Acta Crystallographica Section E 66 (2010) o2675–o2676; doi:10.1107/S1600536810038286

data_2227815
_publ_section_title
;
 Triphenyl[(4-phenylbenzoyl)methyl]phosphonium
 trifluoromethanesulfonate
;
_journal_coeditor_code           LX2176
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2675
_journal_page_last               o2676
_journal_paper_doi               10.1107/S1600536810038286
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H26 O P +, C F3 O3 S -'
_chemical_formula_moiety         'C32 H26 O P +, C F3 O3 S -'
_chemical_formula_sum            'C33 H26 F3 O4 P S'
_chemical_formula_weight         606.58
_chemical_name_systematic
;
Triphenyl[(4-phenylbenzoyl)methyl]phosphonium trifluoromethanesulfonate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.577(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0559(10)
_cell_length_b                   19.382(2)
_cell_length_c                   16.5396(19)
_cell_measurement_reflns_used    744
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      6.32
_cell_volume                     2900.1(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and
<i>SCHAKAL97</i> (Keller, 1997)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PARST95</i> (Nardelli,
1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29195
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3748
_reflns_number_total             5245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227815
_cod_database_fobs_code          2227815