9-(2-Ethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
Trzybiński, Damian; Krzymiński, Karol; Sikorski, Artur; Malecha, Piotr; Błażejowski, Jerzy; Acta Crystallographica Section E 66 (2010) o826–o827; doi:10.1107/S1600536810008950

data_2225669
_publ_section_title
;
 9-(2-Ethylphenoxycarbonyl)-10-methylacridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           NG2739
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o826
_journal_page_last               o827
_journal_paper_doi               10.1107/S1600536810008950
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H20 N O2 +, C F3 O3 S -'
_chemical_formula_moiety         'C23 H20 N O2 +, C F3 O3 S-'
_chemical_formula_sum            'C24 H20 F3 N O5 S'
_chemical_formula_weight         491.47
_chemical_name_systematic
;
9-(2-Ethylphenoxycarbonyl)-10-methylacridinium 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                104.379(3)
_cell_angle_beta                 101.475(3)
_cell_angle_gamma                109.983(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8519(4)
_cell_length_b                   10.9533(4)
_cell_length_c                   11.7805(4)
_cell_measurement_reflns_used    10425
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2441
_cell_measurement_theta_min      3.0469
_cell_volume                     1099.61(8)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21109
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                2956
_reflns_number_total             3914
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2739.cif
_cod_data_source_block           I
_cod_original_cell_volume        1099.61(7)
_cod_database_code               2225669
_cod_database_fobs_code          2225669