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_1516446
_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            'C50 H68 Cu N14 O14'
_chemical_formula_weight         1152.72
_chemical_name_common            '08srv055 - interlocked CuNO3 macrocycles'
_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                76.234(4)
_cell_angle_beta                 86.011(4)
_cell_angle_gamma                84.480(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9533(18)
_cell_length_b                   9.5321(19)
_cell_length_c                   16.993(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1400.4(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12148
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             607
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0025(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   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0311P)^2^+1.3942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3280
_reflns_number_total             4041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la900145n_si_003.cif
_cod_data_source_block
W:\Group_Crystal_Structures\Marc_Piepenbrock\08srv055_-_interlocked_CuNO3_macrocycles\08SRV05M.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516446