<i>N</i>-(4-Methylbenzyl)-3-nitroanilinium chloride
Daković, Marijana; Portada, Tomislav; Ugrinovski, Dora; Acta Crystallographica Section E 68 (2012) o2152–; doi:10.1107/S1600536812026281

data_2235632
_publ_section_title
;
 <i>N</i>-(4-Methylbenzyl)-3-nitroanilinium chloride
;
_journal_coeditor_code           SU2452
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2152
_journal_paper_doi               10.1107/S1600536812026281
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H15 N2 O2 +, Cl -'
_chemical_formula_moiety         'C14 H15 N2 O2 +, Cl -'
_chemical_formula_sum            'C14 H15 Cl N2 O2'
_chemical_formula_weight         278.73
_chemical_name_systematic
;
<i>N</i>-(4-Methylbenzyl)-3-nitroanilinium chloride
;
_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
_cell_angle_beta                 105.215(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2586(7)
_cell_length_b                   13.1416(8)
_cell_length_c                   7.7524(3)
_cell_measurement_reflns_used    3055
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.5342
_cell_measurement_theta_min      4.5118
_cell_volume                     1401.73(13)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_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      296
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Saphire-3 CCD detector
;
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8156
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.62
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.0056(14)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0650P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2357
_reflns_number_total             4075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2452.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235632
_cod_database_fobs_code          2235632