(Acetonitrile-κ<i>N</i>)dichlorobis(η^5^-pentamethylcyclopentadienyl)uranium(IV)
Maynadié, Jèôme; Berthet, Jean-Claude; Thuéry, Pierre; Ephritikhine, Michel; Acta Crystallographica Section E 62 (2006) m2942–m2943; doi:10.1107/S1600536806040591

data_2210965
_publ_section_title
(Acetonitrile-\k<i>N</i>)dichlorobis(\h^5^-pentamethylcyclopentadienyl)uranium(IV)
_journal_coeditor_code           DN2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2942
_journal_page_last               m2943
_journal_paper_doi               10.1107/S1600536806040591
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[U Cl2 (C10 H15)2 (C2 H3 N)]'
_chemical_formula_moiety         'C22 H33 Cl2 N U'
_chemical_formula_sum            'C22 H33 Cl2 N U'
_chemical_formula_weight         620.42
_chemical_name_systematic
(Acetonitrile-\kN)dichloro-bis(\h5-pentamethylcyclopentadienyl)uranium(IV)
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.405(4)
_cell_angle_beta                 89.476(5)
_cell_angle_gamma                72.268(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6352(4)
_cell_length_b                   9.4663(6)
_cell_length_c                   14.7519(11)
_cell_measurement_reflns_used    54071
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.06
_cell_volume                     1144.74(13)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Bruker, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two \f and eight \w scans with 2\% steps'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54071
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.799
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0352P)^2^+1.5058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                4126
_reflns_number_total             4339
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn2071.cif
_cod_data_source_block           I
_cod_database_code               2210965
_cod_database_fobs_code          2210965