(4-Methoxybenzoylmethyl)triphenylphosphonium trifluoromethanesulfonate
Karami, Kazem; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o296–; doi:10.1107/S1600536809000919

data_2220684
_publ_section_title
;
 (4-Methoxybenzoylmethyl)triphenylphosphonium trifluoromethanesulfonate
;
_journal_coeditor_code           AT2703
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o296
_journal_paper_doi               10.1107/S1600536809000919
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H24 O2 P +, C F3 O3 S -'
_chemical_formula_moiety         'C27 H24 O2 P +, C F3 O3 S -'
_chemical_formula_sum            'C28 H24 F3 O5 P S'
_chemical_formula_weight         560.50
_chemical_melting_point          296
_chemical_name_systematic
;
(4-Methoxybenzoylmethyl)triphenylphosphonium 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.539(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6641(5)
_cell_length_b                   20.2760(12)
_cell_length_c                   25.0960(11)
_cell_measurement_reflns_used    685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1
_cell_volume                     5391.1(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focfine-focus us sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75273
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32: Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0789
_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^)+(0.0814P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                6282
_reflns_number_total             11185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2703.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220684
_cod_database_fobs_code          2220684