The role of 5f-orbital participation in unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(iv) and uranium(iv) alkyls
Gardner, Benedict M.; Cleaves, Peter A.; Kefalidis, Christos E.; Fang, Jian; Maron, Laurent; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.; Chemical Science 5 (2014) 2489–; doi:10.1039/c4sc00182f

data_1515381
_publ_section_title
;
 The role of 5f-orbital participation in unexpected inversion of the
 \s-bond metathesis reactivity trend of triamidoamine thorium(iv) and
 uranium(iv) alkyls
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2489
_journal_paper_doi               10.1039/c4sc00182f
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C33 H74 N4 Si3 Th'
_chemical_formula_sum            'C33 H74 N4 Si3 Th'
_chemical_formula_weight         843.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_cell_angle_alpha                90.00
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_cell_measurement_temperature    120(2)
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_cell_volume                     3971.58(15)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
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_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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CrysAlisPro, Agilent Technologies, Version 1.171.36.28
(release 01-02-2013 CrysAlis171 .NET) (compiled 
Feb 01 2013,16:14:44).
Numerical absorption correction based on gaussian integration
over a multifaceted crystal model.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.3025
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_refine_ls_R_factor_all          0.0294
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+3.2473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                7559
_reflns_number_total             7883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4sc00182f2.cif
_cod_data_source_block           3b
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1515379--1515382.cif.
;
_cod_original_cell_volume        3971.57(15)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               1515381