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_4346231
_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_formula_moiety         'C36 H84 Mn4 P4 Te4, C7 H8'
_chemical_formula_sum            'C43 H92 Mn4 P4 Te4'
_chemical_formula_weight         1463.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9866(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6635(3)
_cell_length_b                   10.83596(10)
_cell_length_c                   23.9044(3)
_cell_measurement_reflns_used    13996
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.3970
_cell_measurement_theta_min      4.6460
_cell_volume                     5829.93(12)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  120.00  156.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 36

  2 omega  133.00  174.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 41

  3 omega  130.00  163.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 33

  4 omega  124.00  166.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 42

  5 omega  112.00  137.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 25

  6 omega  102.00  177.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 75

  7 omega   94.00  128.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 34

  8 omega   87.00  122.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 35

  9 omega   86.00  112.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

 10 omega   60.00   86.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000  -30.0000 26

 11 omega   76.00  103.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000   90.0000 27

 12 omega   61.00   88.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316  178.0000  -30.0000 27

 13 omega   22.00   61.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000   90.0000 39

 14 omega    9.00  102.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000   60.0000 93

 15 omega   99.00  137.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 38

 16 omega   90.00  116.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 26

 17 omega  103.00  132.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 29

 18 omega   91.00  117.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 26

 19 omega   83.00  109.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 26

 20 omega   68.00  108.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 40

 21 omega   56.00   87.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 31

 22 omega   47.00   88.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 41

 23 omega   80.00  112.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 32

 24 omega   39.00  107.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -60.0000 68

 25 omega   53.00   89.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 36

 26 omega   43.00   68.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 25

 27 omega   39.00   99.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 60

 28 omega   45.00   79.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 34

 29 omega   52.00   77.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 25

 30 omega   43.00   97.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 54

 31 omega   25.00   57.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -19.0000    0.0000 32

 32 omega   11.00   40.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000  -30.0000 29

 33 omega  -33.00   -1.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -19.0000    0.0000 32

 34 omega  -32.00   51.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -57.0000  120.0000 83

 35 omega   40.00   83.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 43

 36 omega   44.00   92.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 48

 37 omega   40.00   82.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 42

 38 omega   41.00   72.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 31

 39 omega   38.00   64.00   1.0000    4.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 26

 40 omega  -30.00   34.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -57.0000 -150.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0371952000
_diffrn_orient_matrix_UB_12      0.0462644000
_diffrn_orient_matrix_UB_13      0.0611972000
_diffrn_orient_matrix_UB_21      0.0538520000
_diffrn_orient_matrix_UB_22      0.0175841000
_diffrn_orient_matrix_UB_23      -0.0225517000
_diffrn_orient_matrix_UB_31      -0.0200508000
_diffrn_orient_matrix_UB_32      0.1332685000
_diffrn_orient_matrix_UB_33      -0.0183260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.466
_diffrn_reflns_theta_min         6.331
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.592
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.0682
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0287P)^2^+5.7312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             5667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Mn4Te4_PiPr34.cif
_cod_data_source_block           Mn4Te4-PiPr3-4
_cod_original_cell_volume        5829.92(11)
_cod_database_code               4346231
_chemical_oxdiff_formula         Mn4Te4P4C36
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C51, C52, C53, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) C53(0.5) H53(0.5)
 C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5)
4.a Free rotating group:
 C51(C52,C53,C54,C55,C56,C57)
4.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C16(H16), C19(H19), C22(H22)
4.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C51(H51A,H51B,H51C)
;
_shelx_res_checksum              61882
_shelx_hkl_checksum              86618
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'