Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-(adamantan-1-yl)-2-oxoethyl]pyridin-4-iminium bromide
Kwong, Huey Chong; Mahmud Pathi, Imdad; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul; Acta Crystallographica Section E 74 (2018) 1030–1034; doi:10.1107/S2056989018009131

data_2242547
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a pyridiniminium
 bromide salt: 1-[2-(adamantan-1-yl)-2-oxoethyl]pyridin-4-iminium bromide
;
_journal_coeditor_code           RZ5239
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1030
_journal_page_last               1034
_journal_paper_doi               10.1107/S2056989018009131
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H23 N2 O +, Br -'
_chemical_formula_moiety         'C17 H23 N2 O +, Br -'
_chemical_formula_sum            'C17 H23 Br N2 O'
_chemical_formula_weight         351.28
_chemical_name_systematic
;
1-[2-(Adamantan-1-yl)-2-oxoethyl]pyridin-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'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.2117(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.758(2)
_cell_length_b                   7.1508(8)
_cell_length_c                   11.9909(14)
_cell_measurement_reflns_used    7278
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      3.05
_cell_volume                     1591.9(3)
_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      294
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0513
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  0.4083
_exptl_absorpt_correction_T_min  0.3202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0364P)^2^+0.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                3392
_reflns_number_total             4897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5239sup1.cif
_cod_data_source_block           I
_cod_database_code               2242547
_cod_database_fobs_code          2242547
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.806
_shelx_hkl_checksum              96046
_shelx_res_checksum              18041