Structural and theoretical insights into the perturbation of uraniumrhenium bonds by dative Lewis base ancillary ligands
Dipti Patel; David King; Benedict Gardner; Jonathan McMaster; William Lewis; Alexander Blake; Stephen Liddle; Chem.Commun. 47 (2011) 295–; doi:10.1039/c0cc01387k

data_7105744
_publ_section_title
;
Structural and theoretical insights into the perturbation 
of uranium&#x0096;rhenium bonds by dative Lewis base ancillary ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              295
_journal_paper_doi               10.1039/c0cc01387k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C45 H64 N3 O Re Si3 U, 0.5(C6 H14)'
_chemical_formula_sum            'C48 H71 N3 O Re Si3 U'
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_chemical_name_systematic
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?
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
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_computing_molecular_graphics    ' ? '
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'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_av_sigmaI/netI    0.062
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -22
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.2935
_exptl_crystal_size_mid          0.0693
_exptl_crystal_size_min          0.0268
_refine_diff_density_max         4.13
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17172
_refine_ls_number_restraints     1030
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+248.31P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.156
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                13603
_reflns_number_total             17172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CC01387K.TXT
_cod_data_source_block           udpsih
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4783.5(2)
_cod_database_code               7105744