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_4331200
_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_ds46
_audit_creation_date
;
'Thu Nov 10 15:32:13 2011'
;
_audit_creation_method
;
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             'Fri Nov 11 10:23:41 CET 2011'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0858(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.41746(12)
_cell_length_b                   14.02800(9)
_cell_length_c                   25.77018(17)
_cell_measurement_reflns_used    116139
_cell_measurement_temperature    119.96(19)
_cell_measurement_theta_max      71.9075
_cell_measurement_theta_min      3.5050
_cell_volume                     6510.41(7)
_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      119.96(19)
_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 0.995
_diffrn_measurement_details
;
  1 omega  -67.00  -19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -30.0000 48

  2 omega  -70.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  150.0000 52

  3 omega  -20.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 89

  4 omega   -5.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  150.0000 26

  5 omega  -14.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -30.0000 40

  6 omega  -22.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 91

  7 omega    4.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   79.0000 -149.0000 43

  8 omega   -5.00   20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   79.0000   14.0000 25

  9 omega    6.00   31.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000   59.0000 25

 10 omega    6.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000  162.0000 40

 11 omega  -50.00   22.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -150.0000 72

 12 omega  -50.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   60.0000 80

 13 omega   15.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  102.0000 25

 14 omega   14.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  164.0000 25

 15 omega   14.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -34.0000 25

 16 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -125.0000 25

 17 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -94.0000 25

 18 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  132.0000 25

 19 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -158.0000 25

 20 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   27.0000 25

 21 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -20.0000 25

 22 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   66.0000 25

 23 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -18.0000 25

 24 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  155.0000 25

 25 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -179.0000 25

 26 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -66.0000 25

 27 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -119.0000 25

 28 omega   72.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  100.0000 50

 29 omega   30.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  100.0000 26

 30 omega   78.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   56.0000 48

 31 omega   29.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   56.0000 31

 32 omega  101.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  126.0000 25

 33 omega   30.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  126.0000 29

 34 omega   29.00   54.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   -3.0000 25

 35 omega   29.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -155.0000 52

 36 omega   34.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   23.0000 89

 37 omega   34.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000 -120.0000 78

 38 omega   35.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  158.0000 77

 39 omega   -9.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000   95.0000 103

 40 omega   32.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -88.0000 95

 41 omega   35.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000  -35.0000 69

 42 omega    0.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000 -114.0000 83

 43 omega    9.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  -57.0000 88

 44 omega   66.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000 -173.0000 42

 45 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000 -173.0000 26

 46 omega   88.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -150.0000 25

 47 omega  122.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 56

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

 49 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 26

 50 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 98

 51 omega   89.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   60.0000 25

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

 53 omega  117.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 61

 54 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 26

 55 omega   80.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 97

 56 omega   80.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 96

 57 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 98

 58 omega  111.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 67

 59 omega   80.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 97

 60 omega  148.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 26

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

 62 omega  112.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 64

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

 64 omega   88.00  147.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   30.0000 59

 65 omega   57.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  109.0000 49

 66 omega   88.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  120.0000 25

 67 omega   62.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000    5.0000 43

 68 omega   75.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   49.0000 33

 69 omega   92.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000    0.0000 26

 70 omega   58.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  167.0000 51

 71 omega   44.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -129.0000 96

 72 omega   88.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   60.0000 26

 73 omega   79.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000  -54.0000 59

 74 omega   85.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 25

 75 omega   88.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  150.0000 26

 76 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -180.0000 90

 77 omega   88.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   90.0000 89

 78 omega   90.00  139.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   90.0000 49

 79 omega   88.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000    0.0000 25

 80 omega   88.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -120.0000 26

 81 omega  119.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 58

 82 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 26

 83 omega   89.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   57.0000  -28.0000 26

 84 omega   88.00  152.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -90.0000 64

 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   30.0000 98

 87 omega  -44.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 117

 88 omega  -21.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  151.0000 90

 89 omega  -21.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 90

 90 omega  -13.00   49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   78.0000   97.0000 62

 91 omega   -5.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   79.0000   14.0000 52

 92 omega   14.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000   76.0000 32

 93 omega   14.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  164.0000 32

 94 omega   14.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -98.0000 32

 95 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  115.0000 26

 96 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -18.0000 26

 97 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -161.0000 26

 98 omega   23.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -119.0000 25

 99 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -66.0000 26

100 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000    9.0000 99

101 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   94.0000 99

102 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -100.0000 99

103 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -155.0000 99

104 omega   -9.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000   43.0000 103

105 omega   36.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  -31.0000 95

106 omega   -9.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000  -57.0000 103

107 omega   34.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  158.0000 97

108 omega   34.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   23.0000 97

109 omega   32.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -88.0000 100

110 omega   -1.00  101.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000   64.0000 102

111 omega   -1.00  101.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000    1.0000 102

112 omega    7.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  -57.0000 102

113 omega    7.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  140.0000 103

114 omega    7.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000 -173.0000 102

115 omega    7.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  -16.0000 103

116 omega   11.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000  153.0000 103

117 omega   11.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000   95.0000 103

;
_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      -0.0805281000
_diffrn_orient_matrix_UB_12      0.0167789000
_diffrn_orient_matrix_UB_13      0.0058417000
_diffrn_orient_matrix_UB_21      0.0269168000
_diffrn_orient_matrix_UB_22      0.0790838000
_diffrn_orient_matrix_UB_23      0.0409899000
_diffrn_orient_matrix_UB_31      -0.0103150000
_diffrn_orient_matrix_UB_32      0.0742974000
_diffrn_orient_matrix_UB_33      -0.0450146000
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0705
_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            183894
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         71.9075
_diffrn_reflns_theta_min         3.5050
_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  0.76431
_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       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1754
_refine_ls_number_reflns         25284
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0459P)^2^+1.0035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                24575
_reflns_number_total             25284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020749_si_002_08.cif
_cod_data_source_block           SS-12
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4331200
_audit_block_refno               1357
_cell_oxdiff_length_a            18.4213(3)
_cell_oxdiff_length_b            14.03072(18)
_cell_oxdiff_length_c            25.7619(3)
_cell_oxdiff_angle_alpha         89.9434(11)
_cell_oxdiff_angle_beta          102.1076(12)
_cell_oxdiff_angle_gamma         90.0783(12)
_cell_oxdiff_volume              6510.41(16)
_cell_oxdiff_measurement_reflns_used 116139
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1