The Origin of Chalcogen-Bonding Interactions.
Pascoe, Dominic J.; Ling, Kenneth B.; Cockroft, Scott L.; Journal of the American Chemical Society 139 (2017) 15160–15167; doi:10.1021/jacs.7b08511

data_4131677
_publ_section_title
;
 The Origin of Chalcogen-Bonding Interactions.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15160
_journal_page_last               15167
_journal_paper_doi               10.1021/jacs.7b08511
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C11 H7 Cl F N O S'
_chemical_formula_sum            'C11 H7 Cl F N O S'
_chemical_formula_weight         255.69
_space_group_crystal_system      monoclinic
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Olex2 1.2-beta
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
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  1 omega  -20.00   30.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -20.00   30.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -20.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -99.0000  -60.0000 71

  4 omega  -12.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   38.0000 -180.0000 95

  5 omega  -16.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  -20.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -99.0000 -180.0000 71

  7 omega  -60.00   37.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega  -21.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_theta_full        26.000
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_min  0.991
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane by vapour diffusion'
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'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.8320P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_database_code               4131677
_chemical_oxdiff_formula         'C11 H7 Cl F N O S'
_chemical_oxdiff_usercomment     '@ 150 K DP56'
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_olex2_refinement_description
;
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_shelx_res_checksum              38775
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_olex2_date_sample_data_collection 2015-04-21
_olex2_date_sample_submission    2015-04-21
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
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