Micellar growth and network formation in acidic solutions of a sulfobetaine zwitterionic surfactant triggered by an inorganic salt.
Afra, Salar; Samouei, Hamidreza; Truong, Phuc; Nasr-El-Din, Hisham; Soft matter 16 (2020) 4494–4501; doi:10.1039/d0sm00399a

data_1557835
_publ_section_title
;
 Micellar growth and network formation in acidic solutions of a
 sulfobetaine zwitterionic surfactant triggered by an inorganic salt.
;
_journal_issue                   18
_journal_name_full               'Soft matter'
_journal_page_first              4494
_journal_page_last               4501
_journal_paper_doi               10.1039/d0sm00399a
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         '0.5(Cl2 Fe H8 O4), 0.5(Cl), 0.5(H4 O2)'
_chemical_formula_sum            'Cl1.5 Fe0.5 H6 O3'
_chemical_formula_weight         135.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-11 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.159(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7058(7)
_cell_length_b                   6.9904(4)
_cell_length_c                   5.9153(4)
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      5.40
_cell_volume                     476.45(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.99
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5047
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         3.536
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.9883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                713
_reflns_number_total             731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sm00399a1.cif
_cod_data_source_block           hs_sma_fe2_0m
_cod_depositor_comments          'Adding full bibliography for 1557835.cif.'
_cod_original_formula_sum        'Cl1.50 H6 Fe0.50 O3'
_cod_database_code               1557835
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
 Fixed U12: Fe1(0) Cl3(0) Cl2(0) O2(0)
 Fixed U23: Fe1(0) Cl3(0) Cl2(0) O2(0)
 Fixed Uiso: H1A(0.023) H1B(0.023) H2A(0.025) H2B(0.025)
 Fixed X: Fe1(0.5) Cl3(0.5) H1A(0.568876) H1B(0.670178) H2A(0.669419)
 H2B(0.749717)
 Fixed Y: Fe1(0.5) Cl3(1) Cl2(0.5) H1A(0.733337) H1B(0.661497) O2(1)
 H2A(0.887589) H2B(1.025753)
 Fixed Z: Fe1(0.5) Cl3(0) H1A(0.233022) H1B(0.380142) H2A(0.588901)
 H2B(0.697863)
;
_shelx_res_checksum              94762
_shelx_hkl_checksum              14671
_olex2_submission_special_instructions 'No special instructions were received'