Crystal structures of three new <i>N</i>-halomethylated quaternary ammonium salts
Múnera-Orozco, Carolina; Ocampo-Cardona, Rogelio; Cedeño, David L.; Toscano, Rubén A.; Ríos-Vásquez, Luz Amalia; Acta Crystallographica Section E 71 (2015) 1230–1235; doi:10.1107/S2056989015017181

data_2241068
_publ_section_title
;
 Crystal structures of three new <i>N</i>-halomethylated quaternary
 ammonium salts
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1230
_journal_page_last               1235
_journal_paper_doi               10.1107/S2056989015017181
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H23 I N+, I-'
_chemical_formula_moiety         'C19 H23 I N+, I-'
_chemical_formula_sum            'C19 H23 I2 N'
_chemical_formula_weight         519.18
_chemical_melting_point_gt       425
_chemical_melting_point_lt       427
_chemical_name_systematic
'<i>N</i>-(4,4-Diphenylbut-3-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.3200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9254(2)
_cell_length_b                   13.6161(3)
_cell_length_c                   9.4632(2)
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.21
_cell_volume                     993.73(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.462
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0138P)^2^+0.0203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                3013
_reflns_number_total             3085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5179sup1.cif
_cod_data_source_block           I
_cod_database_code               2241068
_cod_database_fobs_code          2241068
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.699
_shelx_hkl_checksum              66196
_shelx_res_checksum              48955