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_4083998
_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            'C30 H30 Cl2 Cr F3 N2 O2'
_chemical_formula_weight         630.46
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                en_mr3
_audit_creation_date
;
'Thu Sep 27 12:25:38 2012'
;
_audit_update_record             'Thu Sep 27 12:34:05 CEST 2012'
_cell_angle_alpha                109.586(2)
_cell_angle_beta                 102.004(2)
_cell_angle_gamma                101.065(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9433(2)
_cell_length_b                   13.2043(4)
_cell_length_c                   15.0860(3)
_cell_measurement_reflns_used    13361
_cell_measurement_temperature    115.00(10)
_cell_measurement_theta_max      72.0503
_cell_measurement_theta_min      3.7025
_cell_volume                     1398.15(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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      115.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega  -48.00    2.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 50

  2 omega  -34.00   21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  120.0000 55

  3 omega  -72.00  -39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  120.0000 33

  4 omega   -8.00   19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   77.0000  166.4873 27

  5 omega   31.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   77.0000  166.4873 27

  6 omega    7.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000   40.9004 25

  7 omega    6.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000 -112.0249 25

  8 omega  -17.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   30.0000 41

  9 omega -112.00  -81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -60.0000 31

 10 omega  -72.00   28.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000  -90.0000 100

 11 omega  -42.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 29

 12 omega  -48.00  -18.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  120.0000 30

 13 omega  -90.00  -65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 25

 14 omega  -62.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -60.0000 49

 15 omega  -56.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   60.0000 44

 16 omega  -37.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 25

 17 omega   15.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  111.9343 29

 18 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -54.2937 25

 19 omega   20.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000 -163.4959 27

 20 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   75.9656 25

 21 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -79.0768 25

 22 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   42.0576 25

 23 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -21.6838 25

 24 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -126.4012 25

 25 omega   27.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   71.0000   29.9665 27

 26 omega   25.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -45.4551 25

 27 omega   23.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  117.1571 25

 28 omega   26.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000   98.2132 27

 29 omega   82.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -45.4551 37

 30 omega  -14.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296  -80.0000  106.7295 100

 31 omega   30.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296  -77.0000 -180.0000 51

 32 omega   29.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  163.2825 27

 33 omega   34.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000 -164.4814 27

 34 omega   32.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   76.6994 27

 35 omega  102.00  128.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   50.9576 26

 36 omega   28.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   50.9576 33

 37 omega   28.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -100.2537 27

 38 omega   33.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  -12.3959 31

 39 omega   42.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   67.0000  167.8532 28

 40 omega   33.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -89.2518 27

 41 omega  105.00  130.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000  -33.5959 25

 42 omega   39.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000  -33.5959 27

 43 omega   34.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000   15.6747 27

 44 omega   47.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   62.0000 -144.5664 27

 45 omega   56.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   66.0000  -75.2608 28

 46 omega   45.00  134.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   61.0000  138.0878 89

 47 omega  100.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000 -178.1222 27

 48 omega   42.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000 -178.1222 25

 49 omega   50.00  122.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   43.0000   27.2729 72

 50 omega   50.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   61.0000   18.0118 29

 51 omega   45.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.0000   64.2437 39

 52 omega   45.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000 -140.0645 29

 53 omega   56.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   54.0000  155.9378 31

 54 omega   53.00  141.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000 -158.3574 88

 55 omega   46.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000  -99.7149 28

 56 omega   57.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000  125.9702 27

 57 omega   50.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000   84.3038 55

 58 omega    8.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  -37.0625 95

 59 omega   56.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   38.0000   -5.7887 25

 60 omega   55.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   46.0000  -10.5623 36

 61 omega   58.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   46.0000  -76.9496 35

 62 omega  121.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000   84.3038 27

 63 omega   71.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000   41.0304 39

 64 omega   62.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   61.0000  100.0901 27

 65 omega   57.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000  154.3078 45

 66 omega   60.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   61.0000 -135.1028 36

 67 omega   62.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   69.0000 -107.9356 26

 68 omega   65.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   56.0000  -60.5647 51

 69 omega   67.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   56.0000 -111.0992 29

 70 omega   66.00  141.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   69.0000   11.9807 75

 71 omega   69.00  155.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   61.0000  -34.1022 86

 72 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   90.0000 27

 73 omega   89.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   56.0000   63.4779 32

 74 omega  117.00  142.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -79.0000    5.3848 25

 75 omega   71.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -79.0000    5.3848 34

 76 omega   41.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -79.0000    5.3848 27

 77 omega   50.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000   74.1575 54

 78 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -150.0000 27

 79 omega   85.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000   30.0000 27

 80 omega   86.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  -60.0000 26

 81 omega   89.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000   90.0000 27

 82 omega   91.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000   60.0000 87

 83 omega   95.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   50.0000  150.0000 25

 84 omega   81.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -30.0000 97

 85 omega   87.00  117.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000    0.0000 30

 86 omega   86.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   36.0000   61.0000 30

 87 omega   88.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -120.0000 87

 88 omega   42.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  -66.7410 101

 89 omega   89.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  150.0000 87

 90 omega   88.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  120.0000 88

 91 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -60.0000 27

 92 omega   85.00  155.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  120.0000 70

 93 omega   88.00  168.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -180.0000 80

 94 omega   81.00  171.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -90.0000 90

 95 omega   59.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000 -125.8369 43

 96 omega   89.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -150.0000 89

 97 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   60.0000 27

 98 omega   83.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -120.0000 27

 99 omega  122.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 55

100 omega   82.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 25

101 omega   76.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  178.7833 27

102 omega   41.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  147.8012 64

103 omega  117.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000    0.0000 61

104 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000    0.0000 27

105 omega   89.00  123.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -30.0000 34

106 omega  146.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  120.0000 27

107 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  120.0000 27

108 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -180.0000 27

109 omega  140.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -60.0000 38

110 omega   88.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -60.0000 50

111 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  150.0000 27

112 omega   88.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000   30.0000 26

113 omega  141.00  170.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   90.0000 29

;
_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      -0.0212796000
_diffrn_orient_matrix_UB_12      -0.0841427000
_diffrn_orient_matrix_UB_13      0.0499585000
_diffrn_orient_matrix_UB_21      0.1765400000
_diffrn_orient_matrix_UB_22      -0.0239940000
_diffrn_orient_matrix_UB_23      -0.0150665000
_diffrn_orient_matrix_UB_31      0.1055625000
_diffrn_orient_matrix_UB_32      0.0949965000
_diffrn_orient_matrix_UB_33      0.1007043000
_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  0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28359
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.198
_diffrn_reflns_theta_min         3.706
_diffrn_source                   'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.571
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       needle
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.2123
_exptl_crystal_size_mid          0.0970
_exptl_crystal_size_min          0.0621
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0516P)^2^+0.5437P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4954
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500459k_si_002.cif
_cod_data_source_block           en_mr3
_cod_original_cell_volume        1398.14(6)
_cod_database_code               4083998
_audit_block_refno               1592
_audit_block_usercomment         'mr50, needel, red'
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.606
_diffrn_reflns_sigmai/neti       0.0320
_shelxl_version_number           2012-4
_shelx_res_checksum              47997
_cell_oxdiff_length_a            7.9433(2)
_cell_oxdiff_length_b            13.2043(4)
_cell_oxdiff_length_c            15.0860(3)
_cell_oxdiff_angle_alpha         109.586(2)
_cell_oxdiff_angle_beta          102.004(2)
_cell_oxdiff_angle_gamma         101.065(2)
_cell_oxdiff_volume              1398.15(6)
_cell_oxdiff_measurement_reflns_used 13361
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1