Ligand Control of Manganese Telluride Molecular Cluster Core Nuclearity.
Choi, Bonnie; Paley, Daniel W.; Siegrist, Theo; Steigerwald, Michael L.; Roy, Xavier; Inorganic chemistry 54 (2015) 8348–8355; doi:10.1021/acs.inorgchem.5b01020

data_4346234
_publ_section_title
;
 Ligand Control of Manganese Telluride Molecular Cluster Core Nuclearity.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8348
_journal_page_last               8355
_journal_paper_doi               10.1021/acs.inorgchem.5b01020
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H60 Mn4 P4 Te4'
_chemical_formula_sum            'C24 H60 Mn4 P4 Te4'
_chemical_formula_weight         1202.76
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2015-02-15
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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;
  1 omega  -82.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -99.0000 -180.0000 76

  4 omega    0.00   84.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   57.0000  -90.0000 84

  5 omega   35.00   89.00   1.0000    7.5000
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  6 omega  -52.00   86.00   1.0000    7.5000
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  7 omega  -82.00    2.00   1.0000    7.5000
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  8 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
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  9 omega   -2.00   86.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   37.0000 -150.0000 88

 10 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -99.0000    0.0000 76

 11 omega  -12.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   19.0000  150.0000 101

 12 omega  -31.00   53.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148   57.0000 -180.0000 84

 13 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -99.0000   90.0000 76

 14 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -99.0000  120.0000 76

 15 omega  -20.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -99.0000 -120.0000 76

 16 omega  -10.00   85.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   77.0000  120.0000 95

 17 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000 -150.0000 139

 18 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000 -120.0000 139

 19 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000  -90.0000 139

 20 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000  -60.0000 139

 21 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000 -180.0000 139

 22 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000    0.0000 139

 23 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000   30.0000 139

 24 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000   60.0000 139

 25 omega  -84.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148    0.0000  -30.0000 139
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0076
_diffrn_reflns_Laue_measured_fraction_full 0.995
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.747
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;
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 Twinning involves inversion, so Flack parameter cannot be determined
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'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+1.4310P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           Mn4Te4-PEt3-4
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_cod_database_code               4346234
_chemical_oxdiff_formula         'C24 H60 Mn4 P4 Te4'
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_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.500(5) 0.500(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_shelx_res_checksum              13522
_shelx_hkl_checksum              93643
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'