Tetra-<i>n</i>-butylammonium bromide: a redetermination at 150K addressing the merohedral twinning
Elsegood, Mark R. J.; Acta Crystallographica Section E 67 (2011) o2599–; doi:10.1107/S1600536811032612

data_2232039
_publ_section_title
;
 Tetra-<i>n</i>-butylammonium bromide: a redetermination at 150K
 addressing the merohedral twinning
;
_journal_coeditor_code           RN2089
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2599
_journal_paper_doi               10.1107/S1600536811032612
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H36 N +, Br -'
_chemical_formula_moiety         'C16 H36 N +, Br -'
_chemical_formula_sum            'C16 H36 Br N'
_chemical_formula_weight         322.37
_chemical_name_systematic        'Tetra-<i>n</i>-butylammonium bromide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.383(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9773(9)
_cell_length_b                   13.8623(9)
_cell_length_c                   20.0450(14)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.63
_cell_volume                     3640.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008<i>b</i>) and local programs'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008<i>b</i>) and PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21135
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                4415
_reflns_number_total             5485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2089.cif
_cod_data_source_block           I
_cod_original_cell_volume        3640.7(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232039
_cod_database_fobs_code          2232039