In situ modification of nanostructure configuration through the manipulation of hydrogen bonded amphiphile self-association.
Hiscock, Jennifer R.; Bustone, Gianluca P.; Wilson, Ben; Belsey, Kate E.; Blackholly, Laura R.; Soft matter 12 (2016) 4221–; doi:10.1039/c6sm00529b

data_1543058
_publ_section_title
;
 In situ modification of nanostructure configuration through the
 manipulation of hydrogen bonded amphiphile self-association.
;
_journal_issue                   18
_journal_name_full               'Soft matter'
_journal_page_first              4221
_journal_paper_doi               10.1039/c6sm00529b
_journal_volume                  12
_journal_year                    2016
_chemical_formula_moiety         'C18 H20 F6 K2 N4 O10 S2'
_chemical_formula_sum            'C18 H20 F6 K2 N4 O10 S2'
_chemical_formula_weight         708.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7583(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.22908(18)
_cell_length_b                   7.25364(12)
_cell_length_c                   38.9707(9)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7750
_cell_measurement_theta_min      4.5590
_cell_volume                     2595.71(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

--------------------------------------------------------------------------
  1  \w   -115.00 -16.00   1.00   14.93    --  -40.37 -38.00-120.00   99
  2  \w    -65.00  34.00   1.00   14.93    --  -40.37  38.00   0.00   99
  3  \w   -115.00 -16.00   1.00   14.93    --  -40.37 -38.00-180.00   99
  4  \w   -113.00 -67.00   1.00   14.93    --  -40.37-134.00 -12.00   46
  5  \w      1.00  81.00   1.00   14.93    --   40.37 -99.00-150.00   80
  6  \w      1.00  81.00   1.00   14.93    --   40.37 -99.00  60.00   80
  7  \w     33.00 134.00   1.00   55.94    --  105.19 -61.00 -90.00  101
  8  \w     57.00 151.00   1.00   55.94    --  105.19 178.00-180.00   94
  9  \w     29.00 116.00   1.00   55.94    --  105.19-111.00 150.00   87
 10  \w     76.00 177.00   1.00   55.94    --  105.19  61.00 -90.00  101
 11  \w     29.00 116.00   1.00   55.94    --  105.19-111.00 -30.00   87
 12  \w    100.00 178.00   1.00   55.94    --  105.19 111.00-180.00   78
 13  \w     29.00 133.00   1.00   55.94    --  105.19 -30.00  30.00  104
 14  \w     29.00 133.00   1.00   55.94    --  105.19 -30.00 120.00  104
 15  \w     29.00 138.00   1.00   55.94    --  105.19 -77.00 150.00  109
 16  \w     24.00 158.00   1.00   55.94    --  105.19 -15.00-120.00  134
 17  \w   -113.00 -62.00   1.00   14.93    --  -40.37 -57.00  90.00   51
 18  \w   -113.00 -12.00   1.00   14.93    --  -40.37 -57.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239266000
_diffrn_orient_matrix_UB_12      0.0767642000
_diffrn_orient_matrix_UB_13      0.0369902000
_diffrn_orient_matrix_UB_21      -0.0107109000
_diffrn_orient_matrix_UB_22      -0.1966380000
_diffrn_orient_matrix_UB_23      0.0145020000
_diffrn_orient_matrix_UB_31      0.1656667000
_diffrn_orient_matrix_UB_32      -0.0238327000
_diffrn_orient_matrix_UB_33      -0.0003706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            23171
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         6.516
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+3.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4173
_reflns_number_total             4737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sm00529b2.cif
_cod_data_source_block           2016jrh0001
_cod_depositor_comments
'Adding full bibliography for 1543057--1543058.cif.'
_cod_original_cell_volume        2595.70(9)
_cod_database_code               1543058
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C21 H26 N2 O5 F3 S1 K1'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9C,H9D), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N1(H1), N3(H3), C13(H13), C7(H7), C3(H3A), C4(H4A), C12(H12),
 C16(H16), C6(H6), C15(H15)
;
_shelx_res_checksum              41399
_shelx_hkl_checksum              1508
_olex2_date_sample_data_collection 2016-02-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.087
_oxdiff_exptl_absorpt_empirical_full_min 0.710