9-[(2,6-Dimethoxyphenoxy)carbonyl]-10-methylacridinium trifluoromethanesulfonate
Krzymiński, Karol; Trzybiński, Damian; Sikorski, Artur; Błażejowski, Jerzy; Acta Crystallographica Section E 65 (2009) o789–o790; doi:10.1107/S1600536809007570

data_2221407
_publ_section_title
;
 9-[(2,6-Dimethoxyphenoxy)carbonyl]-10-methylacridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           IS2390
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o789
_journal_page_last               o790
_journal_paper_doi               10.1107/S1600536809007570
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H20 N O4 +, C F3 S O3 -'
_chemical_formula_moiety         'C23 H20 N O4 +, C F3 S O3 -'
_chemical_formula_sum            'C24 H20 F3 N O7 S'
_chemical_formula_weight         523.48
_chemical_name_systematic
;9-[(2,6-Dimethoxyphenoxy)carbonyl]-10-methylacridinium
 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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.462(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6803(4)
_cell_length_b                   14.7434(5)
_cell_length_c                   13.6286(5)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.14
_cell_volume                     2342.66(14)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20680
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2274
_reflns_number_total             4160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2390.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2221407
_cod_database_fobs_code          2221407