Shear induced gelation in a copper(ii) metallogel: new aspects of ion-tunable rheology and gel-reformation by external chemical stimuli
Piepenbrock, Marc-Oliver M.; Clarke, Nigel; Steed, Jonathan W.; Soft Matter 6 (2010) 3541–; doi:10.1039/c0sm00313a

data_1515930
_publ_section_title
;
 Shear induced gelation in a copper(ii) metallogel: new aspects of
 ion-tunable rheology and gel-reformation by external chemical stimuli
;
_journal_issue                   15
_journal_name_full               'Soft Matter'
_journal_page_first              3541
_journal_paper_doi               10.1039/c0sm00313a
_journal_volume                  6
_journal_year                    2010
_chemical_formula_sum            'C96 H136 Br4 Cu4 N24 O23'
_chemical_formula_weight         2568.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.241(3)
_cell_length_b                   18.241(3)
_cell_length_c                   35.422(7)
_cell_measurement_temperature    173(2)
_cell_volume                     11786(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  SMART1000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1829
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            60075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.883
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+227.3910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                3754
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sm00313a.txt
_cod_data_source_block           cubr2-i41a
_cod_original_cell_volume        11786(3)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               1515930