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_4109223
_publ_contact_author_address
;NSC
Dept. 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       +358142604242
_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            'C198.33 H194.5 Cl5.33 N17.83 O24 U4'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   54.1597(7)
_cell_length_b                   54.160
_cell_length_c                   33.1332(2)
_cell_measurement_temperature    173(2)
_cell_volume                     84168.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.750
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
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_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.4114
_exptl_absorpt_correction_T_min  0.3269
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             38880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2084
_refine_ls_number_reflns         15526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0091P)^2^+1794.7518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                12762
_reflns_number_total             15526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068561zsi20061207_085933.cif
_cod_data_source_block           ant023
_cod_original_cell_volume        84167.9(12)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C198.33 H194.50 Cl5.33 N17.83 O24 U4'
_cod_database_code               4109223