Octametallic Cluster of Cp*Ir(glycinato) Cations.
Morris, David M.; Merola, Joseph S.; ACS omega 4 (2019) 22126–22132; doi:10.1021/acsomega.9b03267

data_4517188
_publ_section_title
;
 Octametallic Cluster of Cp*Ir(glycinato) Cations.
;
_journal_issue                   26
_journal_name_full               'ACS omega'
_journal_page_first              22126
_journal_page_last               22132
_journal_paper_doi               10.1021/acsomega.9b03267
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H23 Cl Ir N O2, 0.5(H2 O)'
_chemical_formula_sum            'C15 H24 Cl Ir N O2.5'
_chemical_formula_weight         486.00
_chemical_name_systematic        Cp*Ir(L-pro)Cl
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.75071(5)
_cell_length_b                   15.60697(10)
_cell_length_c                   21.23700(9)
_cell_measurement_reflns_used    128427
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      32.3286
_cell_measurement_theta_min      3.4718
_cell_volume                     3231.83(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.1
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.0122
_diffrn_detector_type            'Oxford Diffraction Eos CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
  1 omega   33.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000  114.0000 35

  2 omega  -21.00    4.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   47.0000 -155.0000 25

  3 omega   31.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   47.0000 -160.0000 34

  4 omega   41.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   41.0000  147.0000 28

  5 omega  -29.00    6.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   50.0000  -96.0000 35

  6 omega  -28.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000   38.0000 96

  7 omega   26.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000   14.0000 42

  8 omega   18.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000 -110.0000 50

  9 omega    6.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   53.0000  -31.0000 61

 10 omega   31.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000 -137.0000 35

 11 omega   22.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   49.0000  -46.0000 46

 12 omega   35.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   41.0000  102.0000 33

 13 omega   23.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   50.0000  -96.0000 45

 14 omega  -27.00    0.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   68.0000  -55.0000 27

 15 omega   42.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   47.0000 -155.0000 26

 16 omega  -26.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   49.0000  -46.0000 41

 17 omega   36.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   68.0000  -55.0000 31

 18 omega   42.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000  -80.0000 26

 19 omega  -28.00   13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   48.0000  114.0000 41

 20 omega   43.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -4.0000   42.0000   61.0000 26

 21 omega   38.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.0000   51.0000  125.0000 26

 22 omega   37.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.0000   49.0000 -145.0000 27

 23 omega   38.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.0000   51.0000  159.0000 26

 24 omega   38.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.0000   50.0000  -69.0000 26

 25 omega   34.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   53.0000  -58.0000 26

 26 omega   34.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   52.0000    6.0000 26

 27 omega  -30.00   -3.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   52.0000    6.0000 27

 28 omega   34.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   50.0000  -84.0000 26

 29 omega   35.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   41.0000   26.0000 26

 30 omega   34.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   41.0000 -175.0000 27

 31 omega   33.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   56.0000   17.0000 26

 32 omega   34.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   41.0000  -94.0000 26

 33 omega   30.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000  142.0000 27

 34 omega   30.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000   -9.0000 27

 35 omega   30.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   43.0000   44.0000 26

 36 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000  100.0000 26

 37 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000   -3.0000 26

 38 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000 -148.0000 26

 39 omega   30.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   43.0000   35.0000 27

 40 omega   30.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000 -119.0000 27

 41 omega   30.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000   54.0000 27

 42 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000 -155.0000 26

 43 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000   80.0000 26

 44 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000  172.0000 26

 45 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000  179.0000 26

 46 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000  117.0000 26

 47 omega   30.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000  158.0000 26

 48 omega   32.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   43.0000   62.0000 25

 49 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000  -42.0000 26

 50 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000  -14.0000 26

 51 omega   30.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   43.0000 -135.0000 27

 52 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   42.0000  -28.0000 26

 53 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000   93.0000 26

 54 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000  147.0000 26

 55 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0000   41.0000 -108.0000 26

 56 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   41.0000  170.0000 26

 57 omega   26.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000  -69.0000 27

 58 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000 -162.0000 26

 59 omega   26.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000  -61.0000 27

 60 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   43.0000  -54.0000 26

 61 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000   19.0000 26

 62 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   45.0000  135.0000 26

 63 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   42.0000    5.0000 26

 64 omega   26.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   42.0000  128.0000 27

 65 omega   25.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000 -124.0000 27

 66 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000  109.0000 26

 67 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   42.0000   30.0000 26

 68 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000   68.0000 26

 69 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   43.0000  -19.0000 26

 70 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   41.0000   88.0000 26

 71 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000  -75.0000 26

 72 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   41.0000  153.0000 26

 73 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000   75.0000 26

 74 omega   26.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000 -140.0000 26

 75 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   44.0000 -111.0000 26

 76 omega   26.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   43.0000  -46.0000 27

 77 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000 -103.0000 26

 78 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000 -130.0000 26

 79 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000 -174.0000 26

 80 omega   21.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000  -34.0000 26

 81 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000  167.0000 26

 82 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000  101.0000 26

 83 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000  123.0000 26

 84 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000   49.0000 26

 85 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000  -24.0000 26

 86 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000  146.0000 26

 87 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   46.0000   83.0000 26

 88 omega   16.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000  -82.0000 33

 89 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000   56.0000 26

 90 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   45.0000   40.0000 26

 91 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   44.0000 -168.0000 26

 92 omega   24.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0000   44.0000  -93.0000 25

 93 omega    9.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000  -68.0000 35

 94 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000 -113.0000 26

 95 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000 -145.0000 26

 96 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000 -161.0000 26

 97 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   46.0000  140.0000 26

 98 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   46.0000  108.0000 26

 99 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000 -153.0000 26

100 omega   19.00   45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   45.0000  178.0000 26

101 omega   15.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000 -136.0000 27

102 omega   17.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   47.0000  153.0000 27

103 omega   14.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   46.0000  -93.0000 30

104 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   46.0000  -28.0000 25

105 omega  -45.00  -19.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0000   46.0000  -28.0000 26

106 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000  -60.0000 26

107 omega  -59.00  -15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000  -60.0000 44

108 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000 -120.0000 26

109 omega   10.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000    0.0000 33

110 omega  -62.00  -33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000    0.0000 29

111 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000   60.0000 26

112 omega  -61.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000   60.0000 47

113 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000   19.0000 26

114 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   41.0000  177.0000 26

115 omega   15.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   48.0000   37.0000 27

116 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   48.0000   80.0000 25

117 omega   16.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000   65.0000 26

118 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   49.0000  119.0000 26

119 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000   -4.0000 26

120 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000  -13.0000 25

121 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000 -123.0000 26

122 omega  -62.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000 -120.0000 52

123 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   42.0000  -41.0000 25

124 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000   95.0000 26

125 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000  -60.0000 26

126 omega  -62.00  -16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000 -180.0000 46

127 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   49.0000   28.0000 25

128 omega   17.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   48.0000   54.0000 26

129 omega   11.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000  -90.0000 32

130 omega   17.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   47.0000    3.0000 25

131 omega   16.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000  120.0000 26

132 omega  -62.00  -13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000  120.0000 49

133 omega   14.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000   30.0000 28

134 omega  -61.00  -17.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000   30.0000 44

135 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000  150.0000 25

136 omega   16.00   41.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000 -180.0000 25
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0585065000
_diffrn_orient_matrix_UB_12      -0.0261272000
_diffrn_orient_matrix_UB_13      0.0050263000
_diffrn_orient_matrix_UB_21      -0.0118410000
_diffrn_orient_matrix_UB_22      0.0013756000
_diffrn_orient_matrix_UB_23      0.0329429000
_diffrn_orient_matrix_UB_31      -0.0415209000
_diffrn_orient_matrix_UB_32      -0.0371745000
_diffrn_orient_matrix_UB_33      -0.0023275000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            230666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.402
_diffrn_reflns_theta_min         3.479
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    8.433
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_preparation       'From [Cp*IrCl2]2 and L-profline'
_exptl_crystal_recrystallization_method 'From DCM/hexane'
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.2252
_exptl_crystal_size_min          0.1837
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 4439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(2)
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+3.6182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0333
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                10441
_reflns_number_total             11080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b03267_si_002.cif
_cod_data_source_block           dmmx012_compound_1
_cod_depositor_comments
;
Adding full bibliography for 4517188--4517193.cif.

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H48 Cl2 Ir2 N2 O5'
_cod_original_formula_weight         972.00
_cod_original_formula_moiety         '2(C15 H23 Cl Ir N O2), H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               4517188
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C15 H23 Cl Ir N O2'
_chemical_oxdiff_usercomment     DMMIII07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 C12(H12), N1(H1), C27(H27), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              7182
_shelx_hkl_checksum              90603
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_date_sample_data_collection 6/21/2012
_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id DMMX012
_olex2_submission_special_instructions 'No special instructions were received'