<i>n</i>-Butyl(carboxymethyl)dimethylammonium Bromide and (Carboxymethyl)ethyldimethylammonium Bromide
Rudert, R.; Schulz, B.; Reck, G.; Vollhardt, D.; Kriwanek, J.; Acta Crystallographica Section C 52 (1996) 648–652; doi:10.1107/S0108270195011541

data_2004624
_publ_section_title
;
 <i>n</i>-Butyl(carboxymethyl)dimethylammonium Bromide and
 (Carboxymethyl)ethyldimethylammonium Bromide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              648
_journal_page_last               652
_journal_paper_doi               10.1107/S0108270195011541
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H14 N1 O2 1+, Br 1-'
_chemical_formula_sum            'C6 H14 Br N O2'
_chemical_formula_weight         212.09
_chemical_name_systematic
;
N-n-ethyl-N,N-dimethylammonio acetic acid bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                90
_cell_angle_beta                 107.58(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.108(7)
_cell_length_b                   7.277(3)
_cell_length_c                   10.835(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     910.1(10)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics
'PLATON92  (Spek, 1990) and SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'MolEN CIF IN'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'direct methods (MULTAN80; Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3201
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        1.55
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.423
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details
;
The absolute structure was determined by R value.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.354
_refine_ls_hydrogen_treatment
;
All H atoms were refined as riding, except for atom H2 which was
refined independently from the position of O2
;
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1381
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1381
_reflns_number_total             1741
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            ka1118.cif
_cod_data_source_block           beh2n
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0016F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        910(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C6 H14 Br1 N1 O2'
_cod_database_code               2004624