(Carboxymethyl)dimethyloctylammonium Bromide
Rudert, R.; Schulz, B.; Reck, G.; Vollhardt, D.; Kriwanek, J.; Acta Crystallographica Section C 51 (1995) 766–768; doi:10.1107/S0108270194006554

data_2003401
_publ_contact_author
;
 Rainer Rudert
;
_publ_section_title
;
 (Carboxymethyl)dimethyloctylammonium Bromide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              766
_journal_page_last               768
_journal_paper_doi               10.1107/S0108270194006554
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
crystallisation from dry acetone containing small amounts of methanol
;
_chemical_formula_moiety         'C12 H26 N1 O2 1+, Br1 1-'
_chemical_formula_sum            'C12 H26 Br N O2'
_chemical_formula_weight         296.25
_chemical_name_systematic
;
N-n-octyl-N,N-dimethylammonio acetic acid bromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_audit_creation_method           'PLATON TABLE ACC option'
_cell_angle_alpha                85.19(2)
_cell_angle_beta                 80.00(2)
_cell_angle_gamma                79.52(4)
_cell_formula_units_Z            2
_cell_length_a                   6.771(4)
_cell_length_b                   7.516(2)
_cell_length_c                   15.765(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      12.9
_cell_volume                     775.8(6)
_computing_cell_refinement       'Enraf Nonius CAD4 Version 5.0'
_computing_data_collection       'Enraf Nonius CAD4 Version 5.0'
_computing_data_reduction        'Enraf Nonius MolEN'
_computing_molecular_graphics
;
PLATON92 (Spek), SCHAKAL92 (Keller)
;
_computing_publication_material  'PLATON92 (Spek)'
_computing_structure_refinement  'Enraf Nonius MolEN'
_computing_structure_solution
;
PLATON92 (Spek), SCHAKAL92 (Keller)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2808
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        -4.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    26.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.77
_refine_diff_density_min         -3.0
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_coef       3.85E-7
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.604
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~)] where \s(F~o~^2^) = [\s^2^(I) + (pF~o~^2^)^2^]
and p = 0.04
;
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2419
_reflns_number_total             2703
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            se1060.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1      '
_cod_original_formula_sum        'C12 H26 Br1 N1 O2'
_cod_database_code               2003401