<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_2101972
_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         'C11 H24 N O2 1+, Br 1-'
_chemical_formula_sum            'C11 H24 Br N O2'
_chemical_formula_weight         282.23
_chemical_name_systematic
;
N-n-Heptyl 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           MATOM
_cell_angle_alpha                85.590(10)
_cell_angle_beta                 87.20(2)
_cell_angle_gamma                81.44(2)
_cell_formula_units_Z            2
_cell_length_a                   6.872(2)
_cell_length_b                   7.5190(10)
_cell_length_c                   14.1070(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     718.1(2)
_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
;
MolEN (Fair, 1990)
;
_computing_structure_solution
;
MolEN (Fair, 1990)
;
_diffrn_ambient_temperature      296(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_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        19
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .97
_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_restraints     0
_refine_ls_R_factor_gt           .065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      X
_refine_ls_wR_factor_ref         .069
_reflns_number_observed          1558
_reflns_number_total             1874
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0007.cif
_cod_data_source_block           beh7
_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 
;
_cod_original_cell_volume        718.2(2)
_cod_database_code               2101972