A thorium metallacyclopentadiene complex: a combined experimental and computational study.
Fang, Bo; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7927–7934; doi:10.1039/c5dt00838g

data_7034547
_publ_section_title
;
 A thorium metallacyclopentadiene complex: a combined experimental and
 computational study.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7927
_journal_page_last               7934
_journal_paper_doi               10.1039/c5dt00838g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C67 H70 N2 Th'
_chemical_formula_sum            'C67 H70 N2 Th'
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; 
 ? 
;
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;
2014-11-11 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11383
_reflns_number_total             12584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00838g2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034546--7034549.cif.
;
_cod_database_code               7034547
_shelx_estimated_absorpt_t_min   0.444
_shelx_estimated_absorpt_t_max   0.490
_shelxl_version_number           2013-4
_shelx_res_checksum              4424