Metal Ion and Anion-Based “Tuning” of a Supramolecular Metallogel†
Piepenbrock, Marc-Oliver M.; Clarke, Nigel; Steed, Jonathan W.; Langmuir 25 (2009) 8451–; doi:10.1021/la900145n

data_1516445
_publ_section_title
;
 Metal Ion and Anion-Based &#x201C;Tuning&#x201D; of a Supramolecular
 Metallogel&#x2020;
;
_journal_issue                   15
_journal_name_full               Langmuir
_journal_page_first              8451
_journal_paper_doi               10.1021/la900145n
_journal_volume                  25
_journal_year                    2009
_chemical_formula_sum            'C96 H112 Cl6 Cu3 N24 O23.6'
_chemical_formula_weight         2383.02
_chemical_name_common            CuClMe4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.5570(10)
_cell_angle_beta                 84.283(2)
_cell_angle_gamma                81.9150(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1548(3)
_cell_length_b                   14.8760(5)
_cell_length_c                   22.3887(7)
_cell_measurement_temperature    120(2)
_cell_volume                     2950.64(17)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart 1000'
_diffrn_measurement_method       \w
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10353
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0987P)^2^+9.9002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                5835
_reflns_number_total             10353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la900145n_si_002.cif
_cod_data_source_block           X:\structs\JWS\Marc_P\CuClMe4\MARC2.CIF
_cod_original_cell_volume        2950.65(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C96 H112 Cl6 Cu3 N24 O23.60'
_cod_database_code               1516445