Cobalt Alkyl Complexes of a New Family of Chiral 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric Hydrosilylation
Désirée C. Sauer; Hubert Wadepohl; Lutz H. Gade; Inorganic Chemistry 51 (2012) 12948–12958; doi:10.1021/ic3020749

data_4331199
_publ_section_title
;
 Cobalt Alkyl Complexes of a New Family of Chiral
 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric
 Hydrosilylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12948
_journal_page_last               12958
_journal_paper_doi               10.1021/ic3020749
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H37 N5 O2'
_chemical_formula_weight         619.75
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ds47a
_audit_creation_date
;
'Mon Nov 14 10:14:33 2011'
;
_audit_creation_method
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_audit_update_record             'Mon Nov 14 11:01:50 CET 2011'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0747(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.41594(17)
_cell_length_b                   14.02690(11)
_cell_length_c                   25.7679(2)
_cell_measurement_reflns_used    120849
_cell_measurement_temperature    119.94(18)
_cell_measurement_theta_max      71.8859
_cell_measurement_theta_min      3.5052
_cell_volume                     6509.06(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      119.94(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9241
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -65.00   17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 82

  2 omega  -21.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 90

  3 omega  -29.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 96

  4 omega   -6.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   77.0000  -89.0000 27

  5 omega   31.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   77.0000  -89.0000 56

  6 omega    3.00   29.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   80.0000   39.0000 26

  7 omega    8.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000   57.0000 35

  8 omega   11.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000 -149.0000 25

  9 omega  -50.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -180.0000 80

 10 omega   15.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   76.0000 25

 11 omega   14.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  137.0000 25

 12 omega   14.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -61.0000 25

 13 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  146.0000 25

 14 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -145.0000 25

 15 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -95.0000 25

 16 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   40.0000 25

 17 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -21.0000 25

 18 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  177.0000 25

 19 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   14.0000 25

 20 omega   16.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -80.0000 -143.0000 62

 21 omega   29.00   55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -69.0000 26

 22 omega   29.00   55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   79.0000 26

 23 omega   75.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  129.0000 53

 24 omega   28.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  129.0000 30

 25 omega   70.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -69.0000 26

 26 omega   30.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000   50.0000 95

 27 omega   30.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  151.0000 35

 28 omega   29.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -25.0000 49

 29 omega   91.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -146.0000 37

 30 omega   84.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -101.0000 44

 31 omega   29.00   55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -101.0000 26

 32 omega   32.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -146.0000 26

 33 omega  102.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  151.0000 26

 34 omega   33.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000    0.0000 99

 35 omega   35.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   71.0000  -91.0000 49

 36 omega  103.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000  172.0000 29

 37 omega   33.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000  172.0000 36

 38 omega   32.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -164.0000 72

 39 omega   36.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000   89.0000 95

 40 omega   31.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000  141.0000 54

 41 omega    3.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000   50.0000 80

 42 omega   -1.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -81.0000 91

 43 omega   88.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   60.0000 25

 44 omega  122.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 56

 45 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 26

 46 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 26

 47 omega   80.00  170.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 90

 48 omega   80.00  160.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 80

 49 omega  110.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 67

 50 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 26

 51 omega  120.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 58

 52 omega   80.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 25

 53 omega  114.00  173.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 59

 54 omega   80.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 97

 55 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 26

 56 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 26

 57 omega  136.00  172.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 36

 58 omega  142.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 33

 59 omega   80.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 25

 60 omega  109.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 67

 61 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 26

 62 omega   88.00  143.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -150.0000 55

 63 omega   74.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   50.0000 68

 64 omega   71.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  116.0000 38

 65 omega   41.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  116.0000 27

 66 omega   92.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   60.0000 26

 67 omega  117.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  163.0000 25

 68 omega   77.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  163.0000 26

 69 omega   94.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  120.0000 27

 70 omega   51.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   -6.0000 62

 71 omega   88.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000    0.0000 26

 72 omega   88.00  143.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   30.0000 55

 73 omega   88.00  154.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  150.0000 66

 74 omega   90.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -60.0000 27

 75 omega   39.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -138.0000 72

 76 omega   88.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -120.0000 89

 77 omega   88.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -90.0000 60

 78 omega   85.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000    0.0000 26

 79 omega   85.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -150.0000 38

 80 omega   47.00  104.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -53.0000 57

 81 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 98

 82 omega   85.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  150.0000 26

 83 omega   85.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  120.0000 25

 84 omega   86.00  166.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 80

 85 omega  -26.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 98

 86 omega  -26.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000   60.0000 98

 87 omega  -26.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -30.0000 98

 88 omega  -12.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   77.0000  134.0000 100

 89 omega   -8.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   77.0000  -89.0000 100

 90 omega   -8.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   77.0000 -151.0000 100

 91 omega  -63.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000   60.0000 89

 92 omega   15.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   76.0000 34

 93 omega   15.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000   52.0000 32

 94 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  146.0000 28

 95 omega   19.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -95.0000 30

 96 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -13.0000 28

 97 omega   19.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -61.0000 30

 98 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -158.0000 28

 99 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  122.0000 28

100 omega   18.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -145.0000 28

101 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   14.0000 26

102 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -158.0000 26

103 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -109.0000 26

104 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000  120.0000 146

105 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -25.0000 99

106 omega   28.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  105.0000 100

107 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -69.0000 99

108 omega   30.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000   50.0000 97

109 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   79.0000 99

110 omega   32.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -164.0000 100

111 omega   35.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000   -1.0000 96

112 omega   33.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000  172.0000 99

113 omega   35.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   71.0000  -91.0000 96

114 omega   35.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000 -166.0000 96

115 omega   -5.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000  141.0000 103

116 omega    3.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000   88.0000 103

117 omega    7.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  -20.0000 103

118 omega    7.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000 -123.0000 102

119 omega   11.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000   74.0000 102

120 omega   11.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000 -160.0000 102

121 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -90.0000 90

122 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -180.0000 93

123 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   30.0000 90

124 omega   76.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000  120.0000 102

125 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000  150.0000 57

126 omega   43.00  133.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -63.0000    0.0000 90

127 omega   40.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000 -120.0000 100

128 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000 -150.0000 57

129 omega   37.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -12.0000  -90.0000 141

130 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 98

131 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -30.0000 90

;
_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      -0.0435704000
_diffrn_orient_matrix_UB_12      0.0828945000
_diffrn_orient_matrix_UB_13      0.0182768000
_diffrn_orient_matrix_UB_21      -0.0455871000
_diffrn_orient_matrix_UB_22      0.0110190000
_diffrn_orient_matrix_UB_23      -0.0570230000
_diffrn_orient_matrix_UB_31      -0.0577694000
_diffrn_orient_matrix_UB_32      -0.0711981000
_diffrn_orient_matrix_UB_33      0.0123695000
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            214499
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         71.8859
_diffrn_reflns_theta_min         3.5052
_diffrn_source                   'Agilent SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1754
_refine_ls_number_reflns         25387
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.0470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                24973
_reflns_number_total             25387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020749_si_002_07.cif
_cod_data_source_block           RR-12
_cod_original_cell_volume        6509.05(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4331199
_audit_block_refno               1368
_cell_oxdiff_length_a            18.4175(2)
_cell_oxdiff_length_b            14.0270(2)
_cell_oxdiff_length_c            25.7604(3)
_cell_oxdiff_angle_alpha         90.0520(11)
_cell_oxdiff_angle_beta          102.0200(11)
_cell_oxdiff_angle_gamma         89.9828(11)
_cell_oxdiff_volume              6509.05(15)
_cell_oxdiff_measurement_reflns_used 120815
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1