9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrate
Trzybiński, Damian; Ożóg, Agnieszka; Krzymiński, Karol; Błażejowski, Jerzy; Acta Crystallographica Section E 68 (2012) o625–o626; doi:10.1107/S1600536812003054

data_2234041
_publ_section_title
;
 9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
 monohydrate
;
_journal_coeditor_code           XU5452
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o625
_journal_page_last               o626
_journal_paper_doi               10.1107/S1600536812003054
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H15 F N O2 + , C F3 O3 S - , H2 O'
_chemical_formula_moiety         'C21 H15 F N O2 +, C F3 O3 S -, H2 O'
_chemical_formula_sum            'C22 H17 F4 N O6 S'
_chemical_formula_weight         499.44
_chemical_name_systematic
;
9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
monohydrate
;
_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                109.975(9)
_cell_angle_beta                 97.838(8)
_cell_angle_gamma                113.197(9)
_cell_formula_units_Z            2
_cell_length_a                   9.5144(10)
_cell_length_b                   11.5654(11)
_cell_length_c                   11.9680(12)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0311
_cell_measurement_theta_min      3.1265
_cell_volume                     1080.2(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0820
_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       -13
_diffrn_reflns_number            9148
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                1647
_reflns_number_total             3769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5452.cif
_cod_data_source_block           I
_cod_original_cell_volume        1080.3(2)
_cod_database_code               2234041
_cod_database_fobs_code          2234041