Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-([1,1'-biphen-yl]-4-yl)-2-oxoeth-yl]-3-methyl-1,4-di-hydro-pyridin-4-iminium bromide.
Sheshadri, S. N.; Kwong, Huey Chong; Chidan Kumar, C. S.; Quah, Ching Kheng; Siddaraju, B. P.; Veeraiah, M. K.; Hamid, Muhammad Aiman Bin Abd; Warad, Ismail; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 752–756; doi:10.1107/S2056989018006217

data_2311569
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a pyridiniminium
 bromide salt:
 1-[2-([1,1'-biphen-yl]-4-yl)-2-oxoeth-yl]-3-methyl-1,4-di-hydro-pyridin-4-iminium
 bromide.
;
_journal_coeditor_code           XU5923
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              752
_journal_page_last               756
_journal_paper_doi               10.1107/S2056989018006217
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C20 H19 N2 O +, Br -'
_chemical_formula_moiety         'C20 H19 N2 O +, Br -'
_chemical_formula_sum            'C20 H19 Br N2 O'
_chemical_formula_weight         383.28
_chemical_name_systematic
;
1-[2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl]-3-methyl-1,4-dihydropyridin-4-iminium
bromide
;
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 113.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3991(10)
_cell_length_b                   7.9078(5)
_cell_length_c                   15.7645(10)
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.61
_cell_volume                     1766.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0395
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_min         2.606
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  0.5736
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.8608P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3913
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5923sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311569
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.835
_shelx_hkl_checksum              36113
_shelx_res_checksum              89729
_shelxl_version_number           20.13