Low-Temperature Phase of Tetraethylammonium Bromide
Ralle, M.; Bryan, J. C.; Habenschuss, A.; Wunderlich, B.; Acta Crystallographica Section C 53 (1997) 488–490; doi:10.1107/S0108270196015399

data_2006032
_publ_section_title
;
 Low-Temperature Phase of Tetraethylammonium Bromide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              488
_journal_page_last               490
_journal_paper_doi               10.1107/S0108270196015399
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[(C2 H5)4 N] + , Br -'
_chemical_formula_moiety         '(C8 H20 N 1+) (Br 1-)'
_chemical_formula_sum            'C8 H20 Br N'
_chemical_formula_weight         210.16
_chemical_name_common            'Tetraethylammonium Bromide'
_chemical_name_systematic        ' EthanaminiumN,N,N-triethyl Bromide'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_type_scat_source
;International Tables for Crystallography (1992, Vol C,
 Tables 4.2.6.8 and 6.1.1.4
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.0128(10)
_cell_length_b                   12.0128(10)
_cell_length_c                   35.160(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      10.3
_cell_volume                     4394.1(6)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971); SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            4790
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1995)'
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.00150(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1010
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+9.6217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.071
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          682
_reflns_number_total             1010
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1293.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+9.6217P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+9.6217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2006032