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_4332327
_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, C H Cl3, Cs+, F-'
_chemical_formula_sum            'C31 H27 Cl3 Cs F N2 O6 U'
_chemical_formula_weight         1019.84
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.0485(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3318(2)
_cell_length_b                   17.9194(4)
_cell_length_c                   16.0631(4)
_cell_measurement_reflns_used    6435
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     3253.62(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19071
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    6.390
_exptl_absorpt_correction_T_max  0.7406
_exptl_absorpt_correction_T_min  0.2502
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 'Blessing, Acta Cryst. A 1995'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+14.3708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                4145
_reflns_number_total             5724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060251usup1.cif
_cod_data_source_block           ant035
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4332327