Uranyl ions as supramolecular linkers in a bis(hexahomotrioxacalix[6]arene) hexa-uranate complex
Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo; Journal of the Chemical Society, Dalton Transactions  (2001) 3410–; doi:10.1039/b109451n

data_7011247
_publ_section_title
;
 Uranyl ions as supramolecular linkers in a
 bis(hexahomotrioxacalix[6]arene) hexa-uranate complex
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3410
_journal_paper_doi               10.1039/b109451n
_journal_year                    2001
_chemical_formula_sum            'C104 H159 Cl N12 O20 U3'
_chemical_formula_weight         2646.97
_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                80.992(7)
_cell_angle_beta                 85.442(7)
_cell_angle_gamma                61.773(4)
_cell_formula_units_Z            2
_cell_length_a                   18.162(2)
_cell_length_b                   18.970(2)
_cell_length_c                   21.0020(14)
_cell_measurement_reflns_used    41091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      5.12
_cell_volume                     6296.6(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans'
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41091
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         21297
_refine_ls_number_restraints     566
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                9945
_reflns_number_total             21297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109451n.txt
_cod_data_source_block           2
_cod_original_cell_volume        6296.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011247