Reversible gel–sol photoswitching with an overcrowded alkene-based bis-urea supergelator
Wezenberg, Sander J.; Croisetu, Christelle M.; Stuart, Marc C. A.; Feringa, Ben L.; Chem. Sci. 7 (2016) 4341–; doi:10.1039/C6SC00659K

data_1542927
_publ_section_title
;
 Reversible gel--sol photoswitching with an overcrowded alkene-based
 bis-urea supergelator
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4341
_journal_paper_doi               10.1039/C6SC00659K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C38 H56 N4 O2'
_chemical_formula_weight         600.86
_chemical_melting_point          515
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-08 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   20.2857(6)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.08
_cell_volume                     3477.20(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0285
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38948
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.984
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+3.3757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5241
_reflns_number_total             6792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00659k2.cif
_cod_data_source_block           mo_molan382_0m
_cod_depositor_comments          'Adding full bibliography for 1542927.cif.'
_cod_database_code               1542927
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014/6
_shelx_res_checksum              79380
_shelx_hkl_checksum              71297