<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16
Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg; Acta Crystallographica Section B 56 (2000) 124–131; doi:10.1107/S0108768199007740

data_2101969
_publ_section_title
;
 <i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid
 bromides: the first complete series of crystal and molecular structure
 determinations of an amphiphilic compound with alkyl chain lengths
 <i>n</i>~=~1,..., 16
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              124
_journal_page_last               131
_journal_paper_doi               10.1107/S0108768199007740
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H16 N O2 1+, Br 1-'
_chemical_formula_sum            'C7 H16 Br N O2'
_chemical_formula_weight         226.12
_chemical_name_systematic
;
N-n-Propyl N,N-Dimethyl Ammonio Acetic Acid Bromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.793(3)
_cell_length_b                   13.850(10)
_cell_length_c                   11.420(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1048.1(10)
_computing_cell_refinement
;
CAD4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_collection
;
CAD4 Operations (Enraf-Nonius)
;
_computing_data_reduction
;
MolEN (Fair, 1990).
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'theta/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0426
_diffrn_reflns_av_sigmaI/netI    .0303
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1533
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .285
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
absorption correction using the method of N. Walker and D. Stuart (1983).
Acta Cryst A39, 158-166
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       equant
_exptl_crystal_F_000             464
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         .656
_refine_diff_density_min         -.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .876
_refine_ls_goodness_of_fit_ref   .903
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .876
_refine_ls_restrained_S_obs      .903
_refine_ls_R_factor_all          .0482
_refine_ls_R_factor_gt           .0375
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1064
_refine_ls_wR_factor_ref         .0997
_reflns_number_observed          1090
_reflns_number_total             1288
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0007.cif
_cod_data_source_block           beh3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101969
_cod_database_fobs_code          2101969