Recognition of Li+ by a Salophen-UO2 Homodimeric Complex
Massimo Cametti; Laura Ilander; Kari Rissanen; Inorganic Chemistry 48 (2009) 8632–8637; doi:10.1021/ic901136b

data_4303102
_publ_section_title
;
Recognition of Li+ by a Salophen-UO2 Homodimeric Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8632
_journal_page_last               8637
_journal_paper_doi               10.1021/ic901136b
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H13 N1 O4 U1'
_chemical_formula_sum            'C22 H30 N4 O9 U'
_chemical_formula_weight         732.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 -2b'
_symmetry_space_group_name_H-M   'P b 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-06-11T11:21:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3241(2)
_cell_length_b                   13.6857(3)
_cell_length_c                   25.6837(6)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     2574.42(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.839973E-1
_diffrn_orient_matrix_UB_12      -0.335719E-1
_diffrn_orient_matrix_UB_13      0.249421E-1
_diffrn_orient_matrix_UB_21      -0.916964E-1
_diffrn_orient_matrix_UB_22      -0.87737E-2
_diffrn_orient_matrix_UB_23      -0.284653E-1
_diffrn_orient_matrix_UB_31      0.563664E-1
_diffrn_orient_matrix_UB_32      -0.643018E-1
_diffrn_orient_matrix_UB_33      -0.91383E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16496
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4679
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.026
_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^)+(0.0144P)^2^+7.7881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                3965
_reflns_number_total             4521
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic901136b_si_003.cif
_cod_data_source_block           cam10
_cod_database_code               4303102