Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.
Xue, Hong-Tao; Boschetto, Gabriele; Krompiec, Michal; Morse, Graham E.; Tang, Fu-Ling; Skylaris, Chris-Kriton; Physical chemistry chemical physics : PCCP 19 (2017) 5617–5628; doi:10.1039/c6cp08165g

data_7227481
_publ_section_title
;
 Linear-scaling density functional simulations of the effect of
 crystallographic structure on the electronic and optical properties of
 fullerene solvates.
;
_journal_issue                   7
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5617
_journal_page_last               5628
_journal_paper_doi               10.1039/c6cp08165g
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C72 H14 O2, C11 H10'
_chemical_formula_sum            'C83 H24 O2'
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;
2016-11-28 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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SHELXTL (Sheldrick, 2013), <i>Mercury CSD 3.1</i> (Macrae <i>et al</i>., 2008) 
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SHELXTL (Sheldrick, 2013), <i>Mercury CSD 3.1</i> (Macrae <i>et al</i>., 2008) 
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       Prism
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1-methylnaphthalene, isopropanol'
_exptl_crystal_size_max          0.350
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_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+3.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                8085
_reflns_number_total             9015
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           P15012_1
_cod_depositor_comments
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The following automatic conversions were performed:

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/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 (118
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'_geom_angle_publ_flag' value 'Yes' changed to 'yes' 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 (223
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'_geom_torsion_publ_flag' value 'Yes' changed to 'yes' 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 (432
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227481.cif.
;
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