A thermoresponsive supramolecular polymer gel from a heteroditopic calix[4]pyrrole.
Amharar, Sana; Yuvayapan, Samet; Aydogan, Abdullah; Chemical communications (Cambridge, England) 54 (2018) 829–832; doi:10.1039/c7cc08607e

data_7121083
_publ_section_title
;
 A thermoresponsive supramolecular polymer gel from a heteroditopic
 calix[4]pyrrole.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              829
_journal_page_last               832
_journal_paper_doi               10.1039/c7cc08607e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C48 H75 N7 O2'
_chemical_formula_weight         782.15
_chemical_name_common            Calix[4]pyrrole-mono-carboxylate
_chemical_properties_physical    Moisture-sensitive
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                70.528(2)
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_cell_angle_gamma                85.758(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0322(10)
_cell_length_b                   13.1344(10)
_cell_length_c                   16.6364(13)
_cell_measurement_temperature    100(2)
_cell_volume                     2325.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            156708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile and diethylether'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8188
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_refine_ls_restrained_S_all      0.995
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_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^)+(0.0535P)^2^+1.3660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6768
_reflns_number_total             8188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08607e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7121083.cif.'
_cod_database_code               7121083
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54699