Uranyl Complexes of Alkyl-Bridged Ditopic Diaminotetraphenol Ligands and Their Use as Uranyl Ion Extractors
Antti Riisiö; Ari Väisänen; Reijo Sillanpää; Inorganic Chemistry 52 (2013) 8591–8600; doi:10.1021/ic400663y

data_4335538
_publ_section_title
;
 Uranyl Complexes of Alkyl-Bridged Ditopic Diaminotetraphenol Ligands and
 Their Use as Uranyl Ion Extractors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8591
_journal_page_last               8600
_journal_paper_doi               10.1021/ic400663y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C60 H94 N4 O16 U2'
_chemical_formula_sum            'C60 H94 N4 O16 U2'
_chemical_formula_weight         1603.45
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_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2013-06-06T13:03:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.055(3)
_cell_angle_beta                 100.201(2)
_cell_angle_gamma                108.498(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4371(3)
_cell_length_b                   11.9448(4)
_cell_length_c                   14.2944(4)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0196
_cell_measurement_theta_min      2.9158
_cell_volume                     1647.60(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.025345
_diffrn_orient_matrix_UB_12      -0.0270819
_diffrn_orient_matrix_UB_13      -0.0397368
_diffrn_orient_matrix_UB_21      -0.0285488
_diffrn_orient_matrix_UB_22      -0.0619188
_diffrn_orient_matrix_UB_23      0.0003032
_diffrn_orient_matrix_UB_31      -0.0575357
_diffrn_orient_matrix_UB_32      -0.0151962
_diffrn_orient_matrix_UB_33      -0.0391369
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12355
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.974
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       needle
_exptl_crystal_F_000             794
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.5413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                5904
_reflns_number_total             6477
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400663y_si_002_2.cif
_cod_data_source_block           ut6-235_2
_cod_original_cell_volume        1647.60(8)
_cod_database_code               4335538