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_2241070
_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          'C21 H27 I N+, I-'
_chemical_formula_moiety         'C21 H27 I N+, I-'
_chemical_formula_sum            'C21 H27 I2 N'
_chemical_formula_weight         547.23
_chemical_melting_point_gt       429
_chemical_melting_point_lt       431
_chemical_name_systematic
'<i>N</i>-(6,6-Diphenylhex-5-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.656(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9423(12)
_cell_length_b                   24.058(3)
_cell_length_c                   10.3749(13)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.34
_cell_volume                     2168.9(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0788
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.2730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.9321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2941
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5179sup1.cif
_cod_data_source_block           III
_cod_database_code               2241070
_cod_database_fobs_code          2241070
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.888
_shelx_hkl_checksum              87747
_shelx_res_checksum              50552
_shelxl_version_number           201.4