data_FFSM21B_K1
# SUBMISSION DETAILS

_publ_contact_author_name
;
Prof. Dr. Oliver Oeckler
;

_publ_contact_author_address
; 
Institut für Mineralogie, Kristallographie und Materialwissenschaft
Universität Leipzig
Scharnhorststr. 20
04275 Leipzig, Germany
;

_publ_contact_author_email           oliver.oeckler@gmx.de
_publ_contact_author_fax             +49/341/97-36299
_publ_contact_author_phone           +49/341/97-36251


#=======================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
;

loop_
 _publ_author_name
 _publ_author_address
      'Felix Fahrnbauer'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany   
;
      'Tobias Rosenthal'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany 
;
     'Gerald Wagner'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany 
;
      'Oliver Oeckler'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
; 

#=======================================================================

# CHRySTAL DATA
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             'GeTe-doped cobalt antimonide'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'Co Ge0.74 Sb1.53 Te0.74' 
_chemical_formula_weight          393.6

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Co'  'Co'   0.1905   0.1817
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'   0.0537   2.0709
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ge'  'Ge'   0.2870   0.3609
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Te'  'Te'  -0.0510   2.2176
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            204
_space_group_name_H-M_alt         'I m -3'
_space_group_name_Hall            '-I 2 2 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'z+1/2, x+1/2, y+1/2'
 'z+1/2, -x+1/2, -y+1/2'
 '-z+1/2, -x+1/2, y+1/2'
 '-z+1/2, x+1/2, -y+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x+1/2'
 '-y+1/2, -z+1/2, x+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 '-z+1/2, -x+1/2, -y+1/2'
 '-z+1/2, x+1/2, y+1/2'
 'z+1/2, x+1/2, -y+1/2'
 'z+1/2, -x+1/2, y+1/2'
 '-y+1/2, -z+1/2, -x+1/2'
 'y+1/2, -z+1/2, x+1/2'
 '-y+1/2, z+1/2, x+1/2'
 'y+1/2, z+1/2, -x+1/2'
 
_cell_length_a                    8.9166(3)
_cell_length_b                    8.9166(3)
_cell_length_c                    8.9166(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      708.93(6)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        'microcrystallite'
_exptl_crystal_colour             metallic_dark_grey
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     7.375          
_exptl_crystal_F_000              1338.2
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.0003
_exptl_crystal_size_mid           0.0002
_exptl_crystal_size_min           0.0001
_exptl_absorpt_coefficient_mu     10.267
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.49
_exptl_absorpt_correction_T_max   1
_exptl_absorpt_process_details    'SADABS'
_exptl_absorpt_special_details    
;
There is almost no absorption in such a microcrystal, the correction
by SADABS with a transmission ratio 0.49 / 1 describes scaling and beam
inhomogeneity rather than absorption.
;
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.2946
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    'ESRF beamline ID11'
_diffrn_measurement_device_type   'Heavy Duty (Huber)'
_diffrn_measurement_method        'oscillation'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             4064
_diffrn_reflns_av_unetI/netI      0.0334
_diffrn_reflns_av_R_equivalents   0.0521
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          1.34
_diffrn_reflns_theta_max          17.13
_diffrn_reflns_theta_full         10.18
_diffrn_measured_fraction_theta_max   0.991
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.991
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.991
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              562
_reflns_number_gt                 470
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Spec software'
_computing_cell_refinement        'SAINT'
_computing_data_reduction         'SAINT'
_computing_structure_solution     model
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+4.9500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      model
_atom_sites_solution_secondary    none
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        none
_refine_ls_number_reflns          562
_refine_ls_number_parameters      10
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0475
_refine_ls_R_factor_gt            0.0353
_refine_ls_wR_factor_ref          0.0827
_refine_ls_wR_factor_gt           0.0804
_refine_ls_goodness_of_fit_ref    1.202
_refine_ls_restrained_S_all       1.202
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000


#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Co1 Co 0.2500 0.2500     0.2500     0.0083(2)   Uani 1         6 d S T P . .
Sb2 Sb 0.5000 0.34349(4) 0.16459(4) 0.01223(12) Uani 0.51(3)   2 d S T P . .
Ge2 Ge 0.5000 0.34349(4) 0.16459(4) 0.01223(12) Uani 0.247(17) 2 d S T P . .
Te2 Te 0.5000 0.34349(4) 0.16459(4) 0.01223(12) Uani 0.247(17) 2 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Co1 Te2 2.49881(18) 37 ?
Co1 Ge2 2.49881(18) 37 ?
Co1 Sb2 2.49881(18) 37 ?
Co1 Te2 2.49881(18) 45 ?
Co1 Te2 2.49881(18) 9 ?
Co1 Sb2 2.49881(18) 5 ?
Co1 Sb2 2.49881(18) 41 ?
Co1 Sb2 2.49881(18) 9 ?
Co1 Sb2 2.49881(18) 45 ?
Co1 Te2 2.49881(18) 41 ?
Co1 Ge2 2.49881(18) 5 ?
Co1 Ge2 2.49881(18) 41 ?
Sb2 Co1 2.49881(18) 16 ?
Sb2 Te2 2.7911(7) 2_665 ?
Sb2 Sb2 2.7911(7) 2_665 ?
Sb2 Ge2 2.7911(7) 2_665 ?
Sb2 Te2 2.9352(7) 26 ?
Sb2 Ge2 2.9352(7) 26 ?
Sb2 Sb2 2.9352(7) 26 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
Te2 Co1 Ge2 0.00(2) 37 37 ?
Te2 Co1 Sb2 0.0 37 37 ?
Ge2 Co1 Sb2 0.0 37 37 ?
Te2 Co1 Te2 94.356(11) 37 45 ?
Ge2 Co1 Te2 94.356(11) 37 45 ?
Sb2 Co1 Te2 94.356(11) 37 45 ?
Te2 Co1 Te2 85.644(11) 37 9 ?
Ge2 Co1 Te2 85.644(11) 37 9 ?
Sb2 Co1 Te2 85.644(11) 37 9 ?
Te2 Co1 Te2 180.0 45 9 ?
Te2 Co1 Sb2 85.6 37 5 ?
Ge2 Co1 Sb2 85.6 37 5 ?
Sb2 Co1 Sb2 85.644(11) 37 5 ?
Te2 Co1 Sb2 85.6 45 5 ?
Te2 Co1 Sb2 94.4 9 5 ?
Te2 Co1 Sb2 94.4 37 41 ?
Ge2 Co1 Sb2 94.4 37 41 ?
Sb2 Co1 Sb2 94.356(11) 37 41 ?
Te2 Co1 Sb2 94.4 45 41 ?
Te2 Co1 Sb2 85.6 9 41 ?
Sb2 Co1 Sb2 180.0 5 41 ?
Te2 Co1 Sb2 85.6 37 9 ?
Ge2 Co1 Sb2 85.6 37 9 ?
Sb2 Co1 Sb2 85.644(11) 37 9 ?
Te2 Co1 Sb2 180.0 45 9 ?
Te2 Co1 Sb2 0.0 9 9 ?
Sb2 Co1 Sb2 94.356(11) 5 9 ?
Sb2 Co1 Sb2 85.644(11) 41 9 ?
Te2 Co1 Sb2 94.4 37 45 ?
Ge2 Co1 Sb2 94.4 37 45 ?
Sb2 Co1 Sb2 94.356(11) 37 45 ?
Te2 Co1 Sb2 0.0 45 45 ?
Te2 Co1 Sb2 180.0 9 45 ?
Sb2 Co1 Sb2 85.644(11) 5 45 ?
Sb2 Co1 Sb2 94.356(11) 41 45 ?
Sb2 Co1 Sb2 180.0 9 45 ?
Te2 Co1 Te2 94.356(11) 37 41 ?
Ge2 Co1 Te2 94.356(11) 37 41 ?
Sb2 Co1 Te2 94.356(11) 37 41 ?
Te2 Co1 Te2 94.356(11) 45 41 ?
Te2 Co1 Te2 85.644(11) 9 41 ?
Sb2 Co1 Te2 180.0 5 41 ?
Sb2 Co1 Te2 0.00(2) 41 41 ?
Sb2 Co1 Te2 85.644(11) 9 41 ?
Sb2 Co1 Te2 94.356(11) 45 41 ?
Te2 Co1 Ge2 85.644(11) 37 5 ?
Ge2 Co1 Ge2 85.644(11) 37 5 ?
Sb2 Co1 Ge2 85.644(11) 37 5 ?
Te2 Co1 Ge2 85.644(11) 45 5 ?
Te2 Co1 Ge2 94.356(11) 9 5 ?
Sb2 Co1 Ge2 0.00(2) 5 5 ?
Sb2 Co1 Ge2 180.0 41 5 ?
Sb2 Co1 Ge2 94.356(11) 9 5 ?
Sb2 Co1 Ge2 85.644(11) 45 5 ?
Te2 Co1 Ge2 180.0 41 5 ?
Te2 Co1 Ge2 94.356(11) 37 41 ?
Ge2 Co1 Ge2 94.356(11) 37 41 ?
Sb2 Co1 Ge2 94.356(11) 37 41 ?
Te2 Co1 Ge2 94.356(11) 45 41 ?
Te2 Co1 Ge2 85.644(11) 9 41 ?
Sb2 Co1 Ge2 180.0 5 41 ?
Sb2 Co1 Ge2 0.00(2) 41 41 ?
Sb2 Co1 Ge2 85.644(11) 9 41 ?
Sb2 Co1 Ge2 94.356(11) 45 41 ?
Te2 Co1 Ge2 0.00(2) 41 41 ?
Ge2 Co1 Ge2 180.0 5 41 ?
Co1 Sb2 Co1 126.273(15) . 16 ?
Co1 Sb2 Te2 109.488(7) . 2_665 ?
Co1 Sb2 Te2 109.488(7) 16 2_665 ?
Co1 Sb2 Sb2 109.488(7) . 2_665 ?
Co1 Sb2 Sb2 109.488(7) 16 2_665 ?
Te2 Sb2 Sb2 0.0 2_665 2_665 ?
Co1 Sb2 Ge2 109.488(7) . 2_665 ?
Co1 Sb2 Ge2 109.488(7) 16 2_665 ?
Te2 Sb2 Ge2 0.000(15) 2_665 2_665 ?
Sb2 Sb2 Ge2 0.000(15) 2_665 2_665 ?
Co1 Sb2 Te2 107.745(8) . 26 ?
Co1 Sb2 Te2 107.745(8) 16 26 ?
Te2 Sb2 Te2 90.0 2_665 26 ?
Sb2 Sb2 Te2 90.0 2_665 26 ?
Ge2 Sb2 Te2 90.0 2_665 26 ?
Co1 Sb2 Ge2 107.745(8) . 26 ?
Co1 Sb2 Ge2 107.745(8) 16 26 ?
Te2 Sb2 Ge2 90.0 2_665 26 ?
Sb2 Sb2 Ge2 90.0 2_665 26 ?
Ge2 Sb2 Ge2 90.0 2_665 26 ?
Te2 Sb2 Ge2 0.0 26 26 ?
Co1 Sb2 Sb2 107.745(8) . 26 ?
Co1 Sb2 Sb2 107.745(8) 16 26 ?
Te2 Sb2 Sb2 90.0 2_665 26 ?
Sb2 Sb2 Sb2 90.0 2_665 26 ?
Ge2 Sb2 Sb2 90.0 2_665 26 ?
Te2 Sb2 Sb2 0.0 26 26 ?
Ge2 Sb2 Sb2 0.0 26 26 ?
 
_refine_diff_density_max    2.754
_refine_diff_density_min   -2.361
_refine_diff_density_rms    0.414



