The behaviour of β-triketimine cobalt complexes in the polymerization of isoprene
Mair, F. S.; Alnajrani, Mohammed Nasser; RSC Adv.  (2015) –; doi:10.1039/C5RA06792H

data_7220490
_publ_section_title
;
 The behaviour of \b-triketimine cobalt complexes in the polymerization of
 isoprene
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06792H
_journal_year                    2015
_chemical_formula_moiety         'C70 H90 Br2 Co2 N6 O2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C134 H114 B2 Br2 Co2 F48 N6 O2'
_chemical_formula_weight         3051.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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Olex2 1.2
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2015-03-22 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
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  8 omega  -63.58   63.92   1.5000    8.0000
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 10 omega  -68.69   34.81   1.5000    8.0000
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 11 omega  154.12  235.12   1.5000    8.0000
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 17 omega  157.09  266.59   1.5000   30.0000
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 18 phi     47.34  333.72   1.4994   30.0000
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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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. Restrained distances
 C28A-C33A \\sim C33A-C34A \\sim C35A-C33A \\sim C33A-C28A \\sim C34A-C33A
\\sim C33A-C35A \\sim C28B-
 C33B \\sim C33B-C35B \\sim C28B-C33B \\sim C33B-C34B \\sim C34B-C33B \\sim
C33B-C35B
 with sigma of 0.02
 F24A-F22A \\sim F22A-F23A \\sim F22A-F23A \\sim F23A-F24A \\sim F23A-F24A
\\sim F24A-F22A
 with sigma of 0.02
 F5A-F6A \\sim F6A-F4A \\sim F6A-F4A \\sim F4A-F5A \\sim F4A-F5A \\sim F5A-F6A
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F2A-F3A \\sim F3A-F1A \\sim F3A-F1A \\sim F1A-F2A
 with sigma of 0.02
 F1A-C42 \\sim C42-F3A \\sim F3A-C42 \\sim C42-F2A \\sim F2A-C42 \\sim C42-F1A
 with sigma of 0.02
 F2A-C42 \\sim C42-F1A \\sim F1A-C42 \\sim C42-F3A \\sim F3A-C42 \\sim C42-F2A
\\sim F2B-C42 \\sim C42-F1B
 \\sim F1B-C42 \\sim C42-F3B \\sim F3B-C42 \\sim C42-F2B
 with sigma of 0.02
 F2A-C42 \\sim C42-F3A \\sim F3A-C42 \\sim C42-F1A \\sim F1A-C42 \\sim C42-F2A
\\sim F2B-C42 \\sim C42-F1B
 \\sim F1B-C42 \\sim C42-F3B \\sim F3B-C42 \\sim C42-F2B
 with sigma of 0.02
 C10A-C9 \\sim C9-C10B
 with sigma of 0.02
 F18B-F17B \\sim F17B-F16B \\sim F17B-F16B \\sim F16B-F18B \\sim F16B-F18B
\\sim F18B-F17B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F5B \\sim F5A \\sim F4B \\sim F4A \\sim F6B \\sim F6A: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C10A) = Uanis(C10B)
4. Rigid body (RIGU) restrains
 C34A, C27A, C28A, C29A, C30A, C31A, C32A, C35A, C33A, C27B, C28B, C29B, C30B,
 C31B, C32B, C34B, C35B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20A, C21A, C22A, C23A, C24A, C25A, O1A, C20B, C25B, C24B, C23B, C22B, C21B,
 O1B, C26B, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C67, F24B, F23B, F22B, F22A, F24A, F23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4B, F6B, F5B, C43, F6A, F5A, F4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, F3A, F1A, F2A, F2B, F3B, F1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18A, F17A, F16A, C59, F18B, F16B, F17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10B, C10A, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1B)=Sof(C20B)=Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=
 Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-FVAR(1)
 Sof(O1A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(3)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=1-FVAR(4)
 Sof(F24B)=Sof(F23B)=Sof(F22B)=FVAR(4)
 Sof(F18B)=Sof(F16B)=Sof(F17B)=1-FVAR(5)
 Sof(F18A)=Sof(F16A)=Sof(F17A)=FVAR(5)
 Sof(F2B)=Sof(F3B)=Sof(F1B)=1-FVAR(6)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=FVAR(6)
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(7)
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C17(H17), C33A(H33A), C33B(H33B)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C29B(H29B),
 C30B(H30B), C31B(H31B), C32B(H32B), C25B(H25B), C24B(H24B), C23B(H23B),
 C22B(H22B), C49(H49), C47(H47), C45(H45), C65(H65), C63(H63), C61(H61),
 C57(H57), C55(H55), C53(H53), C41(H41), C39(H39), C37(H37)
6.c Fitted hexagon refined as free rotating group:
 C27A(C28A,C29A,C30A,C31A,C32A), C20A(C21A,C22A,C23A,C24A,C25A), C27B(C28B,
 C29B,C30B,C31B,C32B)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C10A(H10A,H10B,H10C), C35A(H35A,H35B,H35C),
 C34A(H34A,H34B,H34C), C26A(H26A,H26B,H26C), C10B(H10D,H10E,H10F), C35B(H35D,
 H35E,H35F), C34B(H34D,H34E,H34F), C26B(H26D,H26E,H26F)
;
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_olex2_submission_special_instructions 'No special instructions were received'