Crystal structure of 3-benzamido-1-(4-nitrobenzyl)quinolinium trifluoromethanesulfonate
Nicolas-Gomez, Mariana; Bazany-Rodríguez, Iván J.; Plata-Vargas, Eduardo; Hernández-Ortega, Simón; Dorazco-González, Alejandro; Acta Crystallographica Section E 72 (2016) 747–750; doi:10.1107/S2056989016006423

data_2241669
_publ_section_title
;
 Crystal structure of 3-benzamido-1-(4-nitrobenzyl)quinolinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           HG5469
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              747
_journal_page_last               750
_journal_paper_doi               10.1107/S2056989016006423
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C23 H18 N3 O3 +, C F3 O3 S -'
_chemical_formula_moiety         'C23 H18 N3 O3 +, C F3 O3 S -'
_chemical_formula_sum            'C24 H18 F3 N3 O6 S'
_chemical_formula_weight         533.47
_chemical_name_systematic
;
3-Benzamido-1-(4-nitrobenzyl)quinolinium
trifluoromethanesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.5440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2183(6)
_cell_length_b                   20.0810(8)
_cell_length_c                   15.3652(6)
_cell_measurement_reflns_used    9165
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.42
_cell_volume                     4695.4(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         1.338
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         8609
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3809
_reflns_number_total             8609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5469sup1.cif
_cod_data_source_block           I
_cod_database_code               2241669
_cod_database_fobs_code          2241669
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              52084
_shelx_res_checksum              88219
_shelxl_version_number           20.13