(2-Methoxy-5-methylphenyl)(4-methoxy-2-methylphenyl)iodonium trifluoroacetate
Liu, Chun-Yan; Li, Hui; Acta Crystallographica Section E 63 (2007) o3647–o3647; doi:10.1107/S1600536807036379

data_2214698
_publ_section_title
;
 (2-Methoxy-5-methylphenyl)(4-methoxy-2-methylphenyl)iodonium
 trifluoroacetate
;
_journal_coeditor_code           HB2492
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3647
_journal_page_last               o3647
_journal_paper_doi               10.1107/S1600536807036379
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H18 I O2 + , C2 F3 O2 -'
_chemical_formula_moiety         'C16 H18 I O2 + , C2 F3 O2 -'
_chemical_formula_sum            'C18 H18 F3 I O4'
_chemical_formula_weight         482.22
_chemical_name_systematic
;
(2-Methoxy-5-methylphenyl)(4-methoxy-2-methylphenyl)iodonium trifluoroacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.690(8)
_cell_angle_beta                 107.874(7)
_cell_angle_gamma                109.841(8)
_cell_formula_units_Z            2
_cell_length_a                   8.211(4)
_cell_length_b                   11.182(6)
_cell_length_c                   12.200(6)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.40
_cell_volume                     984.9(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4842
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.779
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0996P)^2^+1.2747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                2356
_reflns_number_total             3425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2492.cif
_cod_data_source_block           I
_cod_original_cell_volume        984.9(8)
_cod_database_code               2214698
_cod_database_fobs_code          2214698