Ca~10~Pt~7~Tt~3~ (Tt = Si, Ge): New Platinide phases Featuring Electron-rich 4c-6e bonded [Pt~7~Si~3~]20^-^ Intermetalloid cluster
Isa Doverbratt; Siméon Ponou; Sven Lidin; Daniel C. Fredrickson; Inorganic Chemistry 51 (2012) 11980–11985; doi:10.1021/ic301867q

data_4330960
_publ_contact_author_address
;Division of Polymer and Materials Chemistry, Lund University
BOX 124, SE 22100 Lund (Sweden)
;
_publ_contact_author_email       Simeon.Ponou@polymat.lth.se
_publ_contact_author_fax         '+46-(0) 46 222 4012'
_publ_contact_author_name        'Ponou, Sim\'eon'
_publ_contact_author_phone       '+46-(0) 46 222 4769'
_publ_section_title
;
 Ca~10~Pt~7~Tt~3~ (Tt = Si, Ge): New Platinide phases Featuring
 Electron-rich 4c-6e bonded [Pt~7~Si~3~]20^-^ Intermetalloid cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11980
_journal_page_last               11985
_journal_paper_doi               10.1021/ic301867q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ca10 Pt7 Si3'
_chemical_formula_weight         1850.70
_chemical_name_common            'Calcium Platinide Silicide'
_chemical_name_systematic
; 
decacalcium heptaplatinium trisilicide 
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.7735(3)
_cell_length_b                   8.7735(3)
_cell_length_c                   13.8260(5)
_cell_measurement_temperature    293(2)
_cell_volume                     921.66(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -41.00   62.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000    0.0000 138

  2 omega  -41.00   62.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000   90.0000 138

  3 omega  -41.00   62.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  180.0000 138

  4 omega  -41.00   62.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  270.0000 138

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4976
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    55.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'black metallic'
_exptl_crystal_density_diffrn    6.669
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.544
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       0.00028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                446
_reflns_number_total             538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301867q_si_001_1.cif
_cod_data_source_block           Ca10Pt7Si3
_cod_database_code               4330960