UV-light promoted C-H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex.
Hauser, Simone A.; Emerson-King, Jack; Habershon, Scott; Chaplin, Adrian B.; Chemical communications (Cambridge, England) 53 (2017) 3634–3636; doi:10.1039/c6cc09807j

data_7119852
_publ_section_title
;
 UV-light promoted C-H bond activation of benzene and fluorobenzenes by an
 iridium(i) pincer complex.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3634
_journal_page_last               3636
_journal_paper_doi               10.1039/c6cc09807j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C31 H47 F2 Ir O P2'
_chemical_formula_sum            'C31 H47 F2 Ir O P2'
_chemical_formula_weight         727.82
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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Olex2 1.2
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2016-12-02 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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omega____ theta____ kappa____ phi______ frames
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  7 omega  -51.00   51.00   1.0000    1.0000
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 13 omega  -79.00  -14.00   1.0000    1.0000
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omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
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 16 omega  -10.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 17 omega  -25.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.8390P] where P=(Fo^2^+2Fc^2^)/3'
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;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7119850--7119853.cif.
;
_cod_original_cell_volume        1555.74(8)
_cod_database_code               7119852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'