10-Methyl-9-(2-methylphenoxycarbonyl)acridinium trifluoromethanesulfonate
Artur Sikorski; Karol Krzymiński; Agata Białońska; Tadeusz Lis; Jerzy Błażejowski; Acta Crystallographica Section E 62 (2006) o822–o824; doi:10.1107/S1600536806002340

data_2207954
_publ_section_title
;
 10-Methyl-9-(2-methylphenoxycarbonyl)acridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           AC6227
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o822
_journal_page_last               o824
_journal_paper_doi               10.1107/S1600536806002340
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H18 N O2 + , C F3 O3 S -'
_chemical_formula_moiety         'C22 H18 N O2 + , C F3 O3 S -'
_chemical_formula_sum            'C23 H18 F3 N O5 S'
_chemical_formula_weight         477.45
_chemical_name_systematic
;
10-Methyl-9-(2-methylphenoxycarbonyl)acridinium trifluoromethanesulfonate
;
_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                80.35(3)
_cell_angle_beta                 87.87(3)
_cell_angle_gamma                80.03(3)
_cell_formula_units_Z            2
_cell_length_a                   9.160(2)
_cell_length_b                   10.558(2)
_cell_length_c                   11.060(2)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.12
_cell_volume                     1038.5(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.034
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                2437
_reflns_number_total             3564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6227.cif
_cod_data_source_block           I
_cod_database_code               2207954