<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_2101970
_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         'C9 H20 N O2 1+, Br 1-'
_chemical_formula_sum            'C9 H20 Br N O2'
_chemical_formula_weight         254.17
_chemical_name_systematic
;
N-n-Pentyl 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                94.17(3)
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                98.83(3)
_cell_formula_units_Z            2
_cell_length_a                   6.771(3)
_cell_length_b                   7.599(2)
_cell_length_c                   12.273(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     621.6(4)
_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           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0499
_diffrn_reflns_av_sigmaI/netI    .0689
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            672
_diffrn_reflns_theta_max         19.96
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        70
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .056
_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    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .66
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .055
_refine_diff_density_max         .539
_refine_diff_density_min         -.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.531
_refine_ls_goodness_of_fit_ref   1.772
_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     73
_refine_ls_number_reflns         536
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.519
_refine_ls_restrained_S_obs      1.746
_refine_ls_R_factor_all          .1529
_refine_ls_R_factor_gt           .0953
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .006
_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         .2576
_refine_ls_wR_factor_ref         .2239
_reflns_number_observed          331
_reflns_number_total             536
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0007.cif
_cod_data_source_block           beh5
_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               2101970