Crystal Structure of a CsF−Uranyl−Salen Complex. An Unusual Cesium−Chlorine Coordination
Cametti, Massimo; Nissinen, Maija; Dalla Cort, Antonella; Rissanen, Kari; Mandolini, Luigi; Inorganic Chemistry 45 (2006) 6099–6101; doi:10.1021/ic060251u

data_4332328
_publ_section_title
;
 Crystal Structure of a CsF&#x2212;Uranyl&#x2212;Salen Complex. An Unusual
 Cesium&#x2212;Chlorine Coordination
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6099
_journal_page_last               6101
_journal_paper_doi               10.1021/ic060251u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C30 H26 N2 O6 U1, CH4O, 0.5(C3H6O)'
_chemical_formula_sum            'C32.5 H33 N2 O7.5 U'
_chemical_formula_weight         809.64
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_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                103.338(2)
_cell_angle_beta                 95.853(2)
_cell_angle_gamma                104.600(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0159(5)
_cell_length_b                   10.4519(4)
_cell_length_c                   15.2798(7)
_cell_measurement_reflns_used    3484
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.407
_cell_volume                     1484.23(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7938
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.522
_exptl_absorpt_correction_T_max  0.2881
_exptl_absorpt_correction_T_min  0.2161
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.292
_refine_diff_density_min         -2.937
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0514
_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^)+(0.0704P)^2^+6.7755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4553
_reflns_number_total             4987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060251usup1.cif
_cod_data_source_block           ant044
_cod_original_cell_volume        1484.22(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H33 N2 O7.50 U'
_cod_database_code               4332328