Uranium(iv) amido-borohydrides as highly active diene polymerisation catalysts.
Mansell, Stephen M.; Bonnet, Fanny; Visseaux, Marc; Arnold, Polly L.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9033–9039; doi:10.1039/c3dt50131k

data_7021593
_publ_section_title
;
 Uranium(iv) amido-borohydrides as highly active diene polymerisation
 catalysts.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9033
_journal_page_last               9039
_journal_paper_doi               10.1039/c3dt50131k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C26 H67 B N3 Si6 U'
_chemical_formula_sum            'C26 H67 B N3 Si6 U'
_chemical_formula_weight         839.21
_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                 101.721(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1815(4)
_cell_length_b                   12.0062(2)
_cell_length_c                   18.7241(4)
_cell_measurement_reflns_used    48657
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.6691
_cell_measurement_theta_min      3.0834
_cell_volume                     4002.07(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'w/ scans'
_diffrn_orient_matrix_UB_11      -0.0461719000
_diffrn_orient_matrix_UB_12      0.0993504000
_diffrn_orient_matrix_UB_13      0.0188979000
_diffrn_orient_matrix_UB_21      -0.0215048000
_diffrn_orient_matrix_UB_22      -0.0678413000
_diffrn_orient_matrix_UB_23      0.0625510000
_diffrn_orient_matrix_UB_31      0.0699015000
_diffrn_orient_matrix_UB_32      0.0448333000
_diffrn_orient_matrix_UB_33      0.0528215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16185
_diffrn_reflns_theta_full        73.16
_diffrn_reflns_theta_max         73.16
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Light purple'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.617
_refine_diff_density_min         -5.560
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         16185
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1109
_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^)+(0.0954P)^2^+169.5576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                15495
_reflns_number_total             16185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50131k.txt
_cod_data_source_block           N''2U(N'SiMe2CH2BBNH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021593
_cell_oxdiff_twin_number         2