A crown ether embedded responsive π-gelator for transition from a one-component gel to a two-component gel.
Wu, Simei; Tao, Wei; Wang, Tao; Xu, Jieqiong; Wei, Peifa; Chemical communications (Cambridge, England) 60 (2024) 8232–8235; doi:10.1039/d4cc02867h

data_7133254
_publ_section_title
;
 A crown ether embedded responsive &#x3c0;-gelator for transition from a
 one-component gel to a two-component gel.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8232
_journal_page_last               8235
_journal_paper_doi               10.1039/d4cc02867h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C37 H41 N2 O12'
_chemical_formula_sum            'C37 H41 N2 O12'
_chemical_formula_weight         705.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.029(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3061(14)
_cell_length_b                   4.7010(2)
_cell_length_c                   26.9834(13)
_cell_measurement_reflns_used    26704
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.69
_cell_measurement_theta_min      3.28
_cell_volume                     3965.6(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33433
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        62.495
_diffrn_reflns_theta_max         62.495
_diffrn_reflns_theta_min         4.217
_exptl_absorpt_coefficient_mu    0.741
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+14.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4573
_reflns_number_total             6179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02867h2.cif
_cod_data_source_block           0804-1_pl_sq
_cod_depositor_comments
'Adding full bibliography for 7133253--7133254.cif.'
_cod_database_code               7133254
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.808
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N00I \\sim O001: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O01H \\sim C02V \\sim C02R: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
3. Rigid body (RIGU) restrains
 N00I, O001
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O01H, C02V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H02P)=1-FVAR(1)
 Sof(C02Y)=Sof(H02Q)=Sof(H02R)=Sof(H02W)=FVAR(1)
 Sof(H02N)=Sof(H02O)=Sof(O01I)=1-FVAR(2)
 Sof(O01H)=Sof(H02S)=Sof(H02V)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C017(H01C,H01D), C018(H01E,H01F), C01O(H01H,H01I), C01P(H01J,
 H01K), C01U(H01M,H01O), C026(H02A,H02B), C029(H02C,H02D), C02D(H02E,H02F),
 C02G(H02H,H02I), C02R(H02L,H02M), C02Y(H02Q,H02R), C02Z(H02T,H02X), C0AA(H0AA,
 H0AB)
5.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00W(H00W), C015(H015), C01F(H01G), C01L(H01L), C01N(H01N),
 C01X(H01X), C01Y(H01Y), C02E(H02G), C02H(H02J), C02J(H02K), C02S(H02S),
 C02S(H02N), C02U(H02U), C02V(H02O)
;
_shelx_res_checksum              97239
_shelx_hkl_checksum              49595
_shelx_fab_checksum              40350
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'