Chromium Aryl Complexes with N-Donor Ligands as Catalyst Precursors for Selective Ethylene Trimerization
Ronellenfitsch, Mathias; Wadepohl, Hubert; Enders, Markus; Organometallics 33 (2014) 5758–; doi:10.1021/om500459k

data_4083999
_publ_section_title
;
 Chromium Aryl Complexes with N-Donor Ligands as Catalyst Precursors
 for Selective Ethylene Trimerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5758
_journal_paper_doi               10.1021/om500459k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C28 H26 Cl2 Cr F3 N2 O1.5'
_chemical_formula_weight         594.41
_chemical_properties_physical    air-sensitive
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                en_mr5
_audit_creation_date
;
'Thu Nov 22 10:40:19 2012'
;
_audit_update_record             'Thu Nov 22 13:53:26 CET 2012'
_cell_angle_alpha                79.9599(14)
_cell_angle_beta                 86.4523(16)
_cell_angle_gamma                76.9127(16)
_cell_formula_units_Z            2
_cell_length_a                   7.27844(15)
_cell_length_b                   13.4150(2)
_cell_length_c                   13.7057(3)
_cell_measurement_reflns_used    21604
_cell_measurement_temperature    115.01(10)
_cell_measurement_theta_max      71.8601
_cell_measurement_theta_min      3.4266
_cell_volume                     1283.16(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_publication_material
'encif (Wadepohl, 2012); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      115.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
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omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  120.0000 50

  2 omega  -41.00    9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 50

  3 omega   18.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 54

  4 omega   43.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  120.0000 26

  5 omega  -17.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   78.0000  -67.6816 33

  6 omega   -1.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   79.0000   72.0957 25

  7 omega   10.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000 -111.5291 25

  8 omega  -62.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -120.0000 88

  9 omega  -71.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 59

 10 omega  -38.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 25

 11 omega  -98.00  -19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -180.0000 79

 12 omega   14.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  147.8420 26

 13 omega   15.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -40.3131 29

 14 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -163.6484 25

 15 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000   94.3860 25

 16 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -132.0869 25

 17 omega   95.00  123.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000   24.6412 28

 18 omega   24.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -10.8130 27

 19 omega   26.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   73.0000  -81.1026 29

 20 omega   25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000   24.6412 27

 21 omega   96.00  123.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   73.0000  -81.1026 27

 22 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  170.0984 26

 23 omega   25.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   54.0071 25

 24 omega   26.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000   11.5538 25

 25 omega  -16.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -80.0000   92.3388 102

 26 omega   50.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000 -180.0000 32

 27 omega   31.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000   58.7592 26

 28 omega   30.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -52.5258 25

 29 omega   30.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  124.3764 27

 30 omega   35.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000 -173.4680 70

 31 omega   35.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   71.0000  -84.2944 27

 32 omega   80.00  131.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   90.1887 51

 33 omega   34.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   90.1887 37

 34 omega   32.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -125.5310 28

 35 omega   32.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -57.5144 26

 36 omega   39.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   64.0000    1.1492 27

 37 omega   46.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   56.0000  134.2299 25

 38 omega   46.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   64.0000   -4.6820 27

 39 omega   47.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   68.0000   47.1151 45

 40 omega   45.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  -56.0526 27

 41 omega   51.00   78.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   64.0000  -70.8697 27

 42 omega   74.00  130.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   72.0000 -164.9947 56

 43 omega   43.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   72.0000 -164.9947 26

 44 omega   52.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000   -9.0352 27

 45 omega   46.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   68.0000  131.9654 27

 46 omega   54.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   57.0000   37.3956 28

 47 omega   58.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000  -29.7686 40

 48 omega   46.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000 -100.4137 45

 49 omega   13.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  -51.4683 76

 50 omega   50.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  -16.0419 59

 51 omega   48.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000   69.2044 62

 52 omega   61.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   63.0000  -20.8326 32

 53 omega   61.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   53.0000  105.1540 26

 54 omega   54.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000 -175.4254 30

 55 omega   16.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000  -99.2536 97

 56 omega   57.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000  139.3634 27

 57 omega   57.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000  -69.4315 37

 58 omega   70.00  143.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   53.0000  -66.6393 73

 59 omega   60.00  148.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   77.0000  137.1360 88

 60 omega   66.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   74.0000 -174.2936 80

 61 omega   77.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   55.0000   23.4308 31

 62 omega  151.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   60.0000 27

 63 omega   96.00  123.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   60.0000 27

 64 omega   86.00  123.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000    0.0000 37

 65 omega   39.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -123.9868 102

 66 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -68.6676 26

 67 omega   39.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -68.6676 27

 68 omega  116.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  158.3331 25

 69 omega   40.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   70.7065 51

 70 omega   53.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  158.3331 54

 71 omega  100.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000 -180.0000 36

 72 omega   85.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   90.0000 51

 73 omega   85.00  144.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   30.0000 59

 74 omega   86.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 26

 75 omega   97.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -120.0000 81

 76 omega   85.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   60.0000 30

 77 omega  117.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -41.8687 25

 78 omega   51.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -41.8687 42

 79 omega   85.00  154.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -180.0000 69

 80 omega   88.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  150.0000 26

 81 omega   89.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -90.0000 89

 82 omega   40.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  106.1198 87

 83 omega   42.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000    0.0000 64

 84 omega   88.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000   90.0000 89

 85 omega   89.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -60.0000 89

 86 omega   90.00  117.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000   60.0000 27

 87 omega  141.00  167.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 26

 88 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 25

 89 omega   85.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -120.0000 27

 90 omega   86.00  123.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -90.0000 37

 91 omega   88.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -150.0000 26

 92 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 25

 93 omega   81.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 96

 94 omega   80.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 97

 95 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 25

 96 omega  114.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 63

 97 omega   82.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 27

 98 omega  133.00  167.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 34

 99 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 25

100 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 25

101 omega   88.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000   30.0000 89

102 omega   81.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 27

103 omega  140.00  166.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 26

104 omega   81.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 27

105 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 25

106 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 25

107 omega  -26.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000    0.0000 98

108 omega  -69.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 90

109 omega  -16.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   77.0000  166.2085 100

110 omega   -7.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   76.0000  111.8797 99

111 omega  -49.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   26.0000  -40.0000 79

112 omega   14.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  147.8420 32

113 omega   15.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -40.3131 32

114 omega   18.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -163.6484 28

115 omega   18.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   73.3355 28

116 omega   19.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -132.0869 28

117 omega  -14.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -57.0000    0.0000 91

118 omega  -15.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000  120.0000 100

119 omega   32.00  132.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -125.5310 100

120 omega   45.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   56.0000  134.2299 90

121 omega   45.00  134.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   60.0000  -85.5823 89

122 omega   43.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   72.0000 -164.9947 96

123 omega   46.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   68.0000  131.9654 92

124 omega   -1.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000   -9.0352 103

125 omega   46.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   68.0000   47.1151 92

126 omega   52.00  142.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000  -29.7686 90

127 omega   46.00  144.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000 -100.4137 98

128 omega   53.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   57.0000   37.3956 90

129 omega   53.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   52.0000   10.4753 33

130 omega   48.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000   69.2044 100

131 omega   55.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   46.0000  -40.6211 94

132 omega   50.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  -16.0419 98

133 omega   60.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   63.0000  -20.8326 90

134 omega   54.00  151.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000  139.3634 97

135 omega   11.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000  -99.2536 103

136 omega   57.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000  -69.4315 93

137 omega   61.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   53.0000  105.1540 91

138 omega   53.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000 -175.4254 99

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.1883450000
_diffrn_orient_matrix_UB_12      0.0259534000
_diffrn_orient_matrix_UB_13      0.0201552000
_diffrn_orient_matrix_UB_21      -0.0857238000
_diffrn_orient_matrix_UB_22      0.1163155000
_diffrn_orient_matrix_UB_23      -0.0324511000
_diffrn_orient_matrix_UB_31      -0.0665201000
_diffrn_orient_matrix_UB_32      0.0092981000
_diffrn_orient_matrix_UB_33      0.1076022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41118
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.006
_diffrn_reflns_theta_min         3.429
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.018
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       irregular
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.2049
_exptl_crystal_size_mid          0.1074
_exptl_crystal_size_min          0.0873
_platon_squeeze_details
;
;
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.6221P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4570
_reflns_number_total             4893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500459k_si_002.cif
_cod_data_source_block           en_mr5
_cod_original_formula_sum        'C28 H26 Cl2 Cr F3 N2 O1.50'
_cod_database_code               4083999
_audit_block_refno               1627
_audit_block_usercomment         'mr59, irregular green'
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.584
_shelxl_version_number           2012-6
_shelx_res_checksum              21723
_cell_oxdiff_length_a            7.27844(15)
_cell_oxdiff_length_b            13.4150(2)
_cell_oxdiff_length_c            13.7057(2)
_cell_oxdiff_angle_alpha         79.9599(14)
_cell_oxdiff_angle_beta          86.4523(16)
_cell_oxdiff_angle_gamma         76.9127(16)
_cell_oxdiff_volume              1283.16(4)
_cell_oxdiff_measurement_reflns_used 21604
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1