Fluorous 'ponytails' lead to strong gelators showing thermally induced structure evolution.
Kumari, Harshita; Armitage, Sarah E.; Kline, Steven R.; Damodaran, Krishna K.; Kennedy, Stuart R.; Atwood, Jerry L.; Steed, Jonathan W.; Soft matter 11 (2015) 8471–8478; doi:10.1039/c5sm01865j

data_1529510
_publ_section_title
;
 Fluorous 'ponytails' lead to strong gelators showing thermally induced
 structure evolution.
;
_journal_issue                   43
_journal_name_full               'Soft matter'
_journal_page_first              8471
_journal_page_last               8478
_journal_paper_doi               10.1039/c5sm01865j
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C34 H20 F34 N4 O2, 0.33(C4 H8 O)'
_chemical_formula_sum            'C35.33 H22.66 F34 N4 O2.33'
_chemical_formula_weight         1186.53
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                70.476(2)
_cell_angle_beta                 72.879(2)
_cell_angle_gamma                85.688(2)
_cell_formula_units_Z            3
_cell_length_a                   13.287(3)
_cell_length_b                   14.229(3)
_cell_length_c                   18.870(4)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    120(2)
_cell_volume                     3212.4(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD area detector'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32127
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.47
_diffrn_source
'undulator, Beamline I19, Diamond Light Source, RAL'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7765.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       gelator
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 2-butanone'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         14784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+1.0783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                11230
_reflns_number_total             14784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sm01865j2.cif
_cod_data_source_block           sea6
_cod_depositor_comments          'Adding full bibliography for 1529510.cif.'
_cod_database_code               1529510
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C53(0.85) C54(0.15) O4(0.5)
3.a Riding coordinates:
 C52(H52A,H52B,H52C)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C50(H50A,
 H50B), C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C22(H22), C23(H23), C25(H25),
 C26(H26), C44(H44), C45(H45), C47(H47), C48(H48), N1(H1), N2(H2), N3(H3),
 N4(H4), N5(H5), N6(H6)
;