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_7133253
_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 H42 N2 O12, C2 H3 N'
_chemical_formula_sum            'C39 H45 N3 O12'
_chemical_formula_weight         747.78
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.419(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1387(8)
_cell_length_b                   28.3321(11)
_cell_length_c                   8.3321(4)
_cell_measurement_reflns_used    16942
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.45
_cell_measurement_theta_min      4.16
_cell_volume                     3792.8(3)
_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_temperature      120
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22418
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        62.484
_diffrn_reflns_theta_max         62.484
_diffrn_reflns_theta_min         4.161
_exptl_absorpt_coefficient_mu    0.812
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0992
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             6008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02867h2.cif
_cod_data_source_block           1117-3
_cod_depositor_comments
'Adding full bibliography for 7133253--7133254.cif.'
_cod_database_code               7133253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00T(H00C,H00D), C00Y(H00E,H00F), C010(H01A,H01B), C011(H01C,
 H01D), C015(H01E,H01F), C017(H01G,H01H), C018(H01I,H01J), C01A(H01K,H01L),
 C01B(H01M,H01N), C01C(H01O,H01P), C01D(H01Q,H01R), C01E(H01S,H01T), C01F(H01U,
 H01V), C01G(H01W,H01X), C01H(H01Y,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00O(H00O), C00P(H00P), C00W(H00W), C00X(H00X),
 C012(H012), C014(H014), C016(H016), C019(H019)
2.c Idealised Me refined as rotating group:
 C01I(H01Z,HA,HB)
;
_shelx_res_checksum              41677
_shelx_hkl_checksum              14461
_olex2_submission_special_instructions 'No special instructions were received'