(2-Methoxy-5-methylphenyl)(4-methoxyphenyl)iodonium trifluoroacetate
Li, Hui; Jiang, Shende; Acta Crystallographica Section E 63 (2007) o83–o85; doi:10.1107/S1600536806050872

data_2211939
_publ_section_title
;
 (2-Methoxy-5-methylphenyl)(4-methoxyphenyl)iodonium trifluoroacetate
;
_journal_coeditor_code           SJ2177
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o83
_journal_page_last               o85
_journal_paper_doi               10.1107/S1600536806050872
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H16 I O2 +, C2 F3 O2 -'
_chemical_formula_moiety         'C15 H16 I O2 +, C2 F3 O2 -'
_chemical_formula_sum            'C17 H16 F3 I O4'
_chemical_formula_weight         468.20
_chemical_name_systematic
;
(2-Methoxy-5-methylphenyl)(4-methoxyphenyl)iodonium trifluoroacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.803(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.805(3)
_cell_length_b                   10.620(2)
_cell_length_c                   14.334(3)
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.44
_cell_volume                     1834.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Bruker, 1997) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10107
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.7156
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.6825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2099
_reflns_number_total             3744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2177.cif
_cod_data_source_block           I
_cod_original_cell_volume        1833.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211939
_cod_database_fobs_code          2211939