Alkyl-chain disorder in tetraisohexylammonium bromide
Kelland, Malcolm A.; Thompson, Amber L.; Acta Crystallographica Section C 68 (2012) o152–o155; doi:10.1107/S0108270112009377

data_2018448
_publ_section_title
;
 Alkyl-chain disorder in tetraisohexylammonium bromide
;
_journal_coeditor_code           BI3031
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o152
_journal_page_last               o155
_journal_paper_doi               10.1107/S0108270112009377
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H52 N + , Br -'
_chemical_formula_moiety         'C24 H52 N +, Br -'
_chemical_formula_sum            'C24 H52 Br N'
_chemical_formula_weight         434.59
_chemical_name_common            'tetraisohexylammonium bromide'
_chemical_name_systematic        'tetrakis(4-methylpentyl)azanium bromide'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_14.10
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.1327(3)
_cell_length_b                   15.1327(3)
_cell_length_c                   20.9326(4)
_cell_measurement_reflns_used    30678
_cell_measurement_temperature    100
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     4151.32(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type
'Oxford SuperNova Dual diffractometer with Cu at zero and Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88138
_diffrn_reflns_theta_full        75.059
_diffrn_reflns_theta_max         76.591
_diffrn_reflns_theta_min         3.372
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'Flack (1983), with 2546 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     648
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0030976
_refine_ls_shift/su_mean         0.0004276
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick
w = 1/[\s^2^(F^2^) + (0.09P)^2^ + 1.26P], where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5336
_reflns_number_total             5768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3031.cif
_cod_data_source_block           I_100KC
_cod_original_cell_volume        4151.30(13)
_cod_original_formula_sum        'C24 H52 Br1 N1'
_cod_database_code               2018448
_cod_database_fobs_code          2018448