The role of hydroxyethyl groups in the construction of wormlike micelles in the system of quaternary ammonium surfactant and sodium salicylate.
Dai, Caili; Wu, Xuepeng; Li, Weitao; You, Qin; Zhao, Mingwei; Du, Mingyong; Liu, Yifei; Li, Yuyang; Soft matter 11 (2015) 7817–7826; doi:10.1039/c5sm01698c

data_1529406
_publ_section_title
;
 The role of hydroxyethyl groups in the construction of wormlike micelles
 in the system of quaternary ammonium surfactant and sodium salicylate.
;
_journal_issue                   39
_journal_name_full               'Soft matter'
_journal_page_first              7817
_journal_page_last               7826
_journal_paper_doi               10.1039/c5sm01698c
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C21 H46 Br N O2'
_chemical_formula_sum            'C21 H46 Br N O2'
_chemical_formula_weight         424.50
_chemical_name_systematic
'N-cetyl-N,N-di(2-hydroxyethyl)methylammonium bromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-15 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.765(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8075(16)
_cell_length_b                   7.3222(6)
_cell_length_c                   14.4685(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2407.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8724
_diffrn_reflns_theta_full        70.17
_diffrn_reflns_theta_max         70.17
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.4458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.540
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.1738
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                2515
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sm01698c2.cif
_cod_data_source_block           N-cetyl-N,N-di(2-hydroxyethyl)methylammonium
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529406.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1529406