<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_2101971
_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         'C10 H22 N O2 1+, Br 1-'
_chemical_formula_sum            'C10 H22 Br N O2'
_chemical_formula_weight         268.20
_chemical_name_systematic
;
N-n-Hexyl N,N-Dimethyl Ammonio 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'
_audit_creation_method           SHELXL
_cell_angle_alpha                85.61(6)
_cell_angle_beta                 86.18(9)
_cell_angle_gamma                79.81(4)
_cell_formula_units_Z            2
_cell_length_a                   6.739(6)
_cell_length_b                   7.525(2)
_cell_length_c                   13.67(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     679.3(12)
_computing_cell_refinement
;
CAD4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_collection
;
CAD4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .1908
_diffrn_reflns_av_sigmaI/netI    .0325
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1422
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .07
_refine_diff_density_max         11.809
_refine_diff_density_min         -11.975
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   7.801
_refine_ls_goodness_of_fit_ref   7.807
_refine_ls_hydrogen_treatment
;
position relative to binding partner calculated and kept fixed during
refinement, isotropic displacement parameter constrained to binding partner
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      7.763
_refine_ls_restrained_S_obs      7.769
_refine_ls_R_factor_all          .3870
_refine_ls_R_factor_gt           .3871
_refine_ls_shift/su_max          -3.086
_refine_ls_shift/su_mean         .087
_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         .7018
_refine_ls_wR_factor_ref         .7018
_reflns_number_observed          1297
_reflns_number_total             1299
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0007.cif
_cod_data_source_block           beh6
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

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               2101971