Activation of P4 by U(η5-C5Me5)(η8-C8H6(SiiPr3)2-1,4)(THF); the X-ray structure of [U(η5-C5Me5)(η8-C8H6(SiiPr3)2-1,4)]2(μ-η2:η2-P4)
Frey, Alistair S. P.; Cloke, F. Geoffrey N.; Hitchcock, Peter B.; Green, Jennifer C.; New Journal of Chemistry 35 (2011) 2022–; doi:10.1039/c1nj20163h

data_7052720
_publ_section_title
;
 Activation of P4 by U(\h5-C5Me5)(\h8-C8H6(SiiPr3)2-1,4)(THF); the
 X-ray structure of
 [U(\h5-C5Me5)(\h8-C8H6(SiiPr3)2-1,4)]2(\m-\h2:\h2-P4)
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2022
_journal_paper_doi               10.1039/c1nj20163h
_journal_volume                  35
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H126 P4 Si4 U2'
_chemical_formula_sum            'C72 H126 P4 Si4 U2'
_chemical_formula_weight         1704.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-06-20T15:09:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.011(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0558(4)
_cell_length_b                   20.5033(4)
_cell_length_c                   13.3843(3)
_cell_measurement_reflns_used    29169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     3856.94(16)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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 Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.432862E-1
_diffrn_orient_matrix_UB_12      0.409974E-1
_diffrn_orient_matrix_UB_13      -0.117807E-1
_diffrn_orient_matrix_UB_21      -0.413397E-1
_diffrn_orient_matrix_UB_22      -0.147978E-1
_diffrn_orient_matrix_UB_23      -0.663607E-1
_diffrn_orient_matrix_UB_31      -0.531329E-1
_diffrn_orient_matrix_UB_32      -0.218863E-1
_diffrn_orient_matrix_UB_33      0.228004E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29970
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.7581
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+8.9073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                6039
_reflns_number_total             7550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20163h.txt
_cod_data_source_block           jun1507
_cod_original_cell_volume        3856.94(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052720