Coordination of N-Donor Ligands to a Uranyl(V) β-Diketiminate Complex
Michael F. Schettini; Guang Wu; Trevor W. Hayton; Inorganic Chemistry 48 (2009) 11799–11808; doi:10.1021/ic9018508

data_4303891
_publ_section_title
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Coordination of N-Donor Ligands to a Uranyl(V) \b-Diketiminate Complex
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11799
_journal_page_last               11808
_journal_paper_doi               10.1021/ic9018508
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C49 H64 Cl4 F3 N4 O6 P S U'
_chemical_formula_weight         1304.90
_chemical_name_systematic
; 
 Uranyl(VI) Ar2nacnac 1-Methylimidazole Diphenylmethylphosphine Oxide Triflate 
;
_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                78.316(2)
_cell_angle_beta                 85.237(2)
_cell_angle_gamma                61.488(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8610(14)
_cell_length_b                   11.9228(14)
_cell_length_c                   22.834(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2778.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scan'
_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  0.1418
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23865
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            Yellow-Brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.502
_refine_diff_density_min         -2.887
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11072
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                9030
_reflns_number_total             11072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018508_si_001_7.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303891