9-(2,6-Dichlorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate and its precursor 2,6-dichlorophenyl acridine-9-carboxylate
Artur Sikorski; Karol Krzymiński; Antoni Konitz; Jerzy Błażejowski; Acta Crystallographica Section C 61 (2005) o227–o230; doi:10.1107/S0108270105004506

data_2014820
_publ_section_title
;
 9-(2,6-Dichlorophenoxycarbonyl)-10-methylacridinium
 trifluoromethanesulfonate and its precursor 2,6-dichlorophenyl
 acridine-9-carboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o227
_journal_page_last               o230
_journal_paper_doi               10.1107/S0108270105004506
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H14 Cl2 N1 O2 + , C F3 O3 S1 -'
_chemical_formula_moiety         'C21 H14 Cl2 N1 O2 + , C F3 O3 S1 -'
_chemical_formula_sum            'C22 H14 Cl2 F3 N O5 S'
_chemical_formula_weight         532.31
_chemical_name_systematic
;9-[2,6-Dichlorophenoxy)carbonyl]-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                103.14(3)
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                109.51(3)
_cell_formula_units_Z            2
_cell_length_a                   9.434(2)
_cell_length_b                   10.905(2)
_cell_length_c                   12.260(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.10
_cell_volume                     1090.8(6)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1989)'
_computing_data_reduction        'KM-4 Software'
_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      290(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \q/2\q
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4264
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        1.70
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       0.00370(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0520P)^2^+0.5298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2056
_reflns_number_total             4064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1365.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C22 H14 Cl2 F3 N1 O5 S1'
_cod_database_code               2014820
_cod_database_fobs_code          2014820