Healable luminescent self-assembly supramolecular metallogels possessing lanthanide (eu/tb) dependent rheological and morphological properties.
Martínez-Calvo, Miguel; Kotova, Oxana; Möbius, Matthias E; Bell, Alan P.; McCabe, Thomas; Boland, John J.; Gunnlaugsson, Thorfinnur; Journal of the American Chemical Society 137 (2015) 1983–1992; doi:10.1021/ja511799n

data_4123358
_publ_section_title
;
 Healable luminescent self-assembly supramolecular metallogels possessing
 lanthanide (eu/tb) dependent rheological and morphological properties.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1983
_journal_page_last               1992
_journal_paper_doi               10.1021/ja511799n
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C92 H82 N12 O32'
_chemical_formula_sum            'C92 H82 N12 O32'
_chemical_formula_weight         1867.7
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2014-08-15
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.998(2)
_cell_length_b                   14.851(3)
_cell_length_c                   12.524(3)
_cell_measurement_reflns_used    7734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2643
_cell_measurement_theta_min      2.1173
_cell_volume                     2226.6(8)
_computing_cell_refinement       Crystalclear
_computing_data_collection       Crystalclear
_computing_data_reduction        Crystalclear
_computing_molecular_graphics    'Bruker Shelxl and Mercury'
_computing_publication_material  'Bruker Shelxl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16235
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+0.8442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                7014
_reflns_number_total             7148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511799n_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 4123358.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4123358