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_1515931
_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            'C48.8 H73.6 Br4 Cu2 N12 O12'
_chemical_formula_weight         1467.12
_chemical_name_common            'CuBr2 1-1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.8130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2150(4)
_cell_length_b                   8.5279(4)
_cell_length_c                   42.049(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2942.3(2)
_computing_cell_refinement       Bruker-SMART
_computing_data_collection       Bruker-SMART
_computing_data_reduction        Bruker-SMART
_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      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  SMART6000
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14139
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.507
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.3492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1489
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+29.6220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                3630
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sm00313a.txt
_cod_data_source_block           CUBR_11.CIF
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1515931