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_4335540
_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
;
 C58 H82 N6 O14 S2 U2, 2(C6 H16 N),(C2 H3 N)
;
_chemical_formula_sum            'C72 H117 N9 O14 S2 U2'
_chemical_formula_weight         1872.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_conform_dict_version      2.3
_audit_creation_date             2013-05-30T13:09:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.6890(10)
_cell_angle_beta                 82.3500(10)
_cell_angle_gamma                64.4300(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7010(3)
_cell_length_b                   16.8936(3)
_cell_length_c                   19.0443(4)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     4189.25(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34988
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         16373
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+16.6264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                12864
_reflns_number_total             16373
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400663y_si_002_4.cif
_cod_data_source_block           ut8a-a4
_cod_original_cell_volume        4189.25(14)
_cod_database_code               4335540