Crystal structure and Hirshfeld surface analysis of 4-bromoanilinium nitrate
Anbarasan, Radhakrishnan; Eniya, Palaniyasan; Kalyana Sundar, Jeyaperumal; Mengesha Woldemariam, Menberu; Acta Crystallographica Section E 76 (2020) 973–976; doi:10.1107/S2056989020006945

data_2243410
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of 4-bromoanilinium
 nitrate
;
_journal_coeditor_code           MW2155
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              973
_journal_page_last               976
_journal_paper_doi               10.1107/S2056989020006945
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 Br N +, N O3 -'
_chemical_formula_moiety         'C6 H7 Br N +, N O3 -'
_chemical_formula_sum            'C6 H7 Br N2 O3'
_chemical_formula_weight         235.0369
_chemical_name_common            '4-Bromoanilinium nitrate'
_chemical_name_systematic        '<i>p</i>-Bromoanilinium nitrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.052(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7123(8)
_cell_length_b                   23.4964(19)
_cell_length_c                   7.6264(6)
_cell_measurement_reflns_used    4609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.6
_cell_volume                     1727.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PLATON (Spek, 2020), Mercury (Macrae
et al., 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII  CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.108
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.73
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.0181(17)
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.2455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                2355
_reflns_number_total             4609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2155sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H7 Br1 N2 O3'
_cod_database_code               2243410