Ion Pair Recognition of Quaternary Ammonium and Iminium Salts by Uranyl-Salophen Compounds in Solution and in the Solid State
Massimo Cametti; Maija Nissinen; Antonella Dalla Cort; Luigi Mandolini; Kari Rissanen; Journal of the American Chemical Society 129 (2007) 3641–3648; doi:10.1021/ja068561z

data_4109220
_publ_contact_author_address
;Nanoscience Center
Department of Chemistry
P.O. BOX 35
40014 JYU
Finland  
;
_publ_contact_author_email       majoni@jyu.fi
_publ_contact_author_fax         +358142604756
_publ_contact_author_name        'Maija Nissinen'
_publ_contact_author_phone       '+358 14 2604242'
_publ_section_title
;
 Ion Pair Recognition of Quaternary Ammonium and Iminium Salts by
 Uranyl-Salophen Compounds in Solution and in the Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3641
_journal_page_last               3648
_journal_paper_doi               10.1021/ja068561z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C46 H36 N4 O6 U'
_chemical_formula_weight         978.82
_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                73.7010(10)
_cell_angle_beta                 88.3310(10)
_cell_angle_gamma                64.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8206(2)
_cell_length_b                   12.8609(3)
_cell_length_c                   14.8464(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1949.55(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14724
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_T_max  0.5702
_exptl_absorpt_correction_T_min  0.2832
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0302P)^2^+5.3993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                5904
_reflns_number_total             6621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068561zsi20061129_083607.cif
_cod_data_source_block           ant017
_cod_database_code               4109220