Crystal structure of ebastinium 3,5-di-nitro-benzoate.
Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Kumar, S. Madan; Glidewell, Christopher; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1513–1516; doi:10.1107/S205698901701324X

data_2311431
_publ_section_title
;
 Crystal structure of ebastinium 3,5-di-nitro-benzoate.
;
_journal_coeditor_code           SU5391
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1513
_journal_page_last               1516
_journal_paper_doi               10.1107/S205698901701324X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C32 H40 N O2 +, C7 H3 N2 O6 -'
_chemical_formula_moiety         'C32 H40 N O2 +, C7 H3 N2 O6 -'
_chemical_formula_sum            'C39 H43 N3 O8'
_chemical_formula_weight         681.76
_chemical_name_systematic
;
4-(Benzhydryloxy)-1-[4-(4-<i>tert</i>-butylphenyl)-4-oxobutyl]piperidinium
3,5-dinitrobenzoate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.836(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9168(3)
_cell_length_b                   28.3733(12)
_cell_length_c                   21.0782(11)
_cell_measurement_reflns_used    10431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.211
_cell_measurement_theta_min      2.364
_cell_volume                     3505.5(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2011)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40112
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.550
_diffrn_reflns_theta_min         2.364
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0661P)^2^+1.0412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                4388
_reflns_number_total             7331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5391sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3505.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311431
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              32181
_shelx_res_checksum              99350
_shelxl_version_number           2.014