Synthetic Aspects of (C5H4SiMe3)3Ln Rare-Earth Chemistry: Formation of (C5H4SiMe3)3Lu via [(C5H4SiMe3)2Ln]+Metallocene Precursors
Peterson, Jeffrey K.; MacDonald, Matthew R.; Ziller, Joseph W.; Evans, William J.; Organometallics 32 (2013) 2625–; doi:10.1021/om400116d

data_4080714
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
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_publ_section_title
;
 Synthetic Aspects of (C5H4SiMe3)3Ln Rare-Earth Chemistry: Formation of
 (C5H4SiMe3)3Lu via [(C5H4SiMe3)2Ln]+Metallocene Precursors
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2625
_journal_paper_doi               10.1021/om400116d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C28 H47 La O Si3'
_chemical_formula_weight         622.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
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_symmetry_space_group_name_Hall  'P 2c -2n'
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      143(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_max       22
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_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.6770
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       irregular
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          1.672
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+42.6311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                12267
_reflns_number_total             12770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400116d_si_003.cif
_cod_data_source_block           jkp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6267.3(9)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4080714