Nonbenzenoid aromaticity of 1-phosphafulvenes: synthesis of phosphacymantrenes.
Liu, Yanjie; Tian, Rongqiang; Duan, Zheng; Mathey, François; Dalton transactions (Cambridge, England : 2003) 50 (2021) 476–479; doi:10.1039/d0dt03934a

data_7706035
_publ_section_title
;
 Nonbenzenoid aromaticity of 1-phosphafulvenes: synthesis of
 phosphacymantrenes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              476
_journal_page_last               479
_journal_paper_doi               10.1039/d0dt03934a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H38 Mn2 O8 P2'
_chemical_formula_sum            'C46 H38 Mn2 O8 P2'
_chemical_formula_weight         890.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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Olex2 1.2
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2020-06-14 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
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omega____ theta____ kappa____ phi______ frames
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  3 omega  -90.00  -47.00   0.5000    8.5000
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  4 omega  -63.00  -34.00   0.5000    8.5000
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  5 omega   60.00  111.00   0.5000    8.5000
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  6 omega   57.00   99.00   0.5000    8.5000
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  7 omega   59.00  104.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
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  8 omega   15.00   47.00   0.5000    8.5000
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  9 omega   26.00   53.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
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 10 omega   85.00  111.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000 -120.0000 52

 11 omega   59.00   86.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000   30.0000 54

 12 omega   57.00   82.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000  120.0000 50

 13 omega   14.00   96.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
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 14 omega    3.00   63.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -99.0000   60.0000 120

 15 omega    5.00   57.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -37.0000 -180.0000 104

 16 omega   61.00   88.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000   90.0000 54

 17 omega   40.00   74.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 68

 18 omega   41.00   83.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
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 19 omega  148.00  175.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 54

 20 omega   87.00  164.00   0.5000   25.0000
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 21 omega   41.00   90.00   0.5000   25.0000
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 22 omega   55.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 70

 23 omega   37.00   63.00   0.5000   25.0000
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    -      108.0000  -30.0000 -120.0000 52

 24 omega   40.00   91.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 102

 25 omega   38.00  115.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 154

 26 omega   66.00   97.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 62

 27 omega   60.00   95.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 70

 28 omega   61.00  127.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 132
;
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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;
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'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 7706035--7706039.cif.'
_cod_database_code               7706035
_chemical_oxdiff_formula         'C11 H10 N O'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C21(H21), C22(H22), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C46(H46A,H46B,H46C)
;
_shelx_res_checksum              25849
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_olex2_submission_special_instructions 'No special instructions were received'