Supramolecular adducts based on weak interactions between the trimeric Lewis acid complex (perfluoro-ortho-phenylene)mercury and polypnictogen complexes.
Fleischmann, Martin; Jones, James S.; Balázs, Gábor; Gabbaï, François P; Scheer, Manfred; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13742–13749; doi:10.1039/c6dt02507b

data_7039972
_publ_section_title
;
 Supramolecular adducts based on weak interactions between the trimeric
 Lewis acid complex (perfluoro-ortho-phenylene)mercury and polypnictogen
 complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13742
_journal_page_last               13749
_journal_paper_doi               10.1039/c6dt02507b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C7 H5 Mo O2 P3, C18 F12 Hg3, C H2 Cl2'
_chemical_formula_sum            'C26 H7 Cl2 F12 Hg3 Mo O2 P3'
_chemical_formula_weight         1440.84
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                114.075(2)
_cell_angle_beta                 104.952(2)
_cell_angle_gamma                91.314(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1294(2)
_cell_length_b                   11.5500(2)
_cell_length_c                   14.1425(3)
_cell_measurement_reflns_used    52414
_cell_measurement_temperature    123.00(11)
_cell_measurement_theta_max      73.4780
_cell_measurement_theta_min      4.1420
_cell_volume                     1586.58(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   -3.00   22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  2 omega   11.00   50.00   1.0000    1.5000
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  3 omega   66.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  4 omega   15.00   89.00   1.0000    1.5000
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  5 omega  -20.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  6 omega   70.00   96.00   1.0000    1.5000
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  7 omega   20.00   52.00   1.0000    1.5000
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  8 omega    3.00   96.00   1.0000    1.5000
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  9 omega   15.00   48.00   1.0000    1.5000
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 10 omega   14.00   41.00   1.0000    1.5000
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 11 omega   11.00   36.00   1.0000    1.5000
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 12 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   80.0000   76.0000 25

 13 omega   20.00   45.00   1.0000    1.5000
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 14 omega   19.00   44.00   1.0000    1.5000
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 15 omega   20.00   45.00   1.0000    1.5000
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 16 omega   19.00   44.00   1.0000    1.5000
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 17 omega   20.00   45.00   1.0000    1.5000
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 18 omega  109.00  136.00   1.0000    1.5000
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 19 omega   30.00   98.00   1.0000    1.5000
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 20 omega   32.00   65.00   1.0000    1.5000
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 21 omega  116.00  144.00   1.0000    1.5000
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    -       66.0000   77.0000  147.0000 28

 22 omega   36.00   63.00   1.0000    1.5000
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 23 omega  -68.00  -40.00   1.0000    1.5000
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    -      -74.0000  -77.0000   28.0000 28

 24 omega  -70.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -67.0000   38.0000 27

 25 omega -153.00  -90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 26 omega -118.00  -91.00   1.0000    1.5000
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 27 omega  -74.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 28 omega  -69.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 29 omega -145.00  -42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 30 omega  -67.00  -42.00   1.0000    1.5000
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 31 omega  -75.00  -49.00   1.0000    1.5000
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    -      -83.0000  -77.0000   90.0000 26

 32 omega  -76.00  -50.00   1.0000    1.5000
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 33 omega  -75.00  -49.00   1.0000    1.5000
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 34 omega  -76.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 35 omega  -77.00  -49.00   1.0000    1.5000
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 36 omega  -76.00  -51.00   1.0000    1.5000
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 37 omega  -75.00  -50.00   1.0000    1.5000
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 38 omega -158.00 -132.00   1.0000    1.5000
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 39 omega  -77.00  -51.00   1.0000    1.5000
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 40 omega  -76.00  -50.00   1.0000    1.5000
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 41 omega  -75.00  -50.00   1.0000    1.5000
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 42 omega  -76.00  -50.00   1.0000    1.5000
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 43 omega  -77.00  -51.00   1.0000    1.5000
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 44 omega  -76.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000    0.0000 26

 45 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 46 omega   27.00  105.00   1.0000    1.5000
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 47 omega   36.00   62.00   1.0000    1.5000
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 48 omega   40.00   68.00   1.0000    1.5000
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 49 omega   73.00  102.00   1.0000    1.5000
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 50 omega   85.00  158.00   1.0000    1.5000
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 51 omega   29.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 52 omega   74.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 53 omega   39.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 54 omega   75.00  152.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 77

 55 omega  102.00  147.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 45

 56 omega   28.00  134.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 57 omega  105.00  134.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 58 omega   74.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 26

 59 omega   73.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -180.0000 75

 60 omega   39.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -30.0000 37

 61 omega   73.00  137.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   30.0000 64

 62 omega   73.00  156.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 63 omega   73.00  151.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 64 omega   73.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 65 omega   79.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 66 omega   31.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 67 omega   73.00  128.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 68 omega   73.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 33

 69 omega   42.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  120.0000 27

 70 omega  -71.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814   57.0000  -30.0000 104

 71 omega  -98.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  125.0000  -60.0000 96

 72 omega    2.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814 -125.0000 -150.0000 96

 73 omega   15.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000 -180.0000 102

 74 omega    3.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   91.0000 -144.0000 26

 75 omega   10.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000   67.0000 28

 76 omega   16.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  162.0000 31

 77 omega   15.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   81.0000  -88.0000 31

 78 omega   20.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   80.0000  179.0000 26

 79 omega   19.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   82.0000  -18.0000 26

 80 omega   25.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   44.0000 111

 81 omega   25.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -45.0000 111

 82 omega   28.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -78.0000 113

 83 omega   29.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000 -163.0000 111

 84 omega   36.00  149.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   10.0000 113

 85 omega   36.00  149.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000 -137.0000 113

 86 omega   37.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   93.0000 111

 87 omega -151.00  -41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -72.0000 -126.0000 110

 88 omega -150.00  -42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -71.0000  108.0000 108

 89 omega   40.00  153.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000 -171.0000 113

 90 omega -161.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -75.0000   40.0000 111

 91 omega -162.00  -49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -30.0000 113

 92 omega -160.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -74.0000   59.0000 110

 93 omega -161.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -75.0000  107.0000 111

 94 omega   77.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -150.0000 81

 95 omega   77.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   60.0000 81

 96 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 86

 97 omega   77.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000    0.0000 81

 98 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  150.0000 85

 99 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  120.0000 86

100 omega   79.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  120.0000 79

101 omega   77.00  151.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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102 omega   81.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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103 omega   32.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 45

104 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 86

105 omega   29.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 40

106 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 85

107 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -150.0000 86

108 omega   31.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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109 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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110 omega   77.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  120.0000 9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
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_diffrn_orient_matrix_UB_33      -0.1108018000
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.062
_diffrn_reflns_theta_max         67.679
_diffrn_reflns_theta_min         4.155
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    32.529
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    3.016
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method 'Crystallization from DCM.'
_exptl_crystal_size_max          0.2959
_exptl_crystal_size_mid          0.2544
_exptl_crystal_size_min          0.0383
_refine_diff_density_max         0.977
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0316P)^2^+11.5166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5641
_reflns_number_total             5661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02507b2.cif
_cod_data_source_block           abs2
_cod_depositor_comments
'Adding full bibliography for 7039972--7039981.cif.'
_cod_database_code               7039972
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         F12Hg3Mo1P3O2Cl2C26H7
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
;
_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF139
_olex2_submission_special_instructions 'No special instructions were received'