#------------------------------------------------------------------------------
#$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2211528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211528
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
Mn~3~TeO~6~
;
_journal_coeditor_code           MG2008
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i244
_journal_page_last               i245
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Mn3 Te O6'
_chemical_formula_structural     'Mn3 Te O6'
_chemical_formula_sum            'Mn3 O6 Te'
_chemical_formula_weight         388.42
_chemical_name_common            'Manganese orthotellurate'
_chemical_name_systematic
;
Trimanganese(II) hexaoxotellurate(VI)
;
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.8673(10)
_cell_length_b                   8.8673(10)
_cell_length_c                   10.6729(12)
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.951
_cell_measurement_theta_min      4.598
_cell_volume                     726.77(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3003
_diffrn_reflns_theta_full        31.95
_diffrn_reflns_theta_max         31.95
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.552
_exptl_absorpt_correction_T_max  0.7733
_exptl_absorpt_correction_T_min  0.3751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    5.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.588
_refine_diff_density_min         -1.063
_refine_ls_extinction_coef       0.0116(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.5015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                541
_reflns_number_total             558
_reflns_threshold_expression     I>2\s(I)
_space_group_crystal_system      trigonal
_[local]_cod_data_source_file    mg2008.cif
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mn Mn 0.03839(3) 0.26425(3) 0.21297(2) 0.00751(9) Uani d . 1
Te Te1 0.0000 0.0000 0.5000 0.00487(9) Uani d S 1
Te Te2 0.0000 0.0000 0.0000 0.00474(9) Uani d S 1
O O1 0.03069(16) 0.19625(17) 0.40283(12) 0.0089(2) Uani d . 1
O O2 0.18277(17) 0.15620(16) 0.11053(12) 0.0079(2) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn 0.00712(13) 0.00795(13) 0.00764(14) 0.00390(10) -0.00030(8) -0.00079(8)
Te1 0.00479(10) 0.00479(10) 0.00502(13) 0.00240(5) 0.000 0.000
Te2 0.00470(10) 0.00470(10) 0.00483(13) 0.00235(5) 0.000 0.000
O1 0.0108(6) 0.0078(5) 0.0079(6) 0.0045(4) -0.0003(5) 0.0020(4)
O2 0.0068(5) 0.0070(5) 0.0085(6) 0.0024(5) -0.0020(4) -0.0014(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O1 . 2.1055(14) y
Mn O2 14_455 2.1275(13) y
Mn O1 16 2.2009(13) y
Mn O2 2 2.2311(12) y
Mn O2 . 2.2313(13) y
Mn O1 8_554 2.3841(13) y
Mn Te2 . 3.1584(4) ?
Mn Te1 7_554 3.2380(4) ?
Mn Mn 16 3.2388(6) ?
Te1 O1 11_556 1.9247(13) ?
Te1 O1 2 1.9247(13) ?
Te1 O1 3 1.9247(13) ?
Te1 O1 . 1.9247(13) y
Te1 O1 10_556 1.9247(13) ?
Te1 O1 12_556 1.9247(13) ?
Te1 Mn 17_445 3.2380(4) ?
Te1 Mn 5 3.2380(4) ?
Te1 Mn 4_445 3.2380(4) ?
Te1 Mn 16 3.2380(4) ?
Te1 Mn 6_455 3.2381(4) ?
Te1 Mn 18_545 3.2381(4) ?
Te2 O2 . 1.9214(12) y
Te2 O2 10 1.9214(12) ?
Te2 O2 3 1.9214(12) ?
Te2 O2 12 1.9214(12) ?
Te2 O2 11 1.9214(12) ?
Te2 O2 2 1.9214(12) ?
Te2 Mn 10 3.1584(4) ?
Te2 Mn 3 3.1584(4) ?
Te2 Mn 12 3.1584(4) ?
Te2 Mn 11 3.1584(4) ?
Te2 Mn 2 3.1584(4) ?
O1 Mn 16 2.2009(13) ?
O1 Mn 6_455 2.3841(13) ?
O2 Mn 15 2.1274(13) ?
O2 Mn 3 2.2311(12) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn O2 . 14_455 95.73(5)
O1 Mn O1 . 16 82.48(5)
O2 Mn O1 14_455 16 121.22(5)
O1 Mn O2 . 2 107.58(5)
O2 Mn O2 14_455 2 81.52(5)
O1 Mn O2 16 2 154.80(5)
O1 Mn O2 . . 106.98(5)
O2 Mn O2 14_455 . 149.25(3)
O1 Mn O2 16 . 82.90(5)
O2 Mn O2 2 . 72.13(7)
O1 Mn O1 . 8_554 144.64(5)
O2 Mn O1 14_455 8_554 80.92(4)
O1 Mn O1 16 8_554 69.96(6)
O2 Mn O1 2 8_554 106.70(4)
O2 Mn O1 . 8_554 91.54(5)
O1 Te1 O1 11_556 2 180.0
O1 Te1 O1 11_556 3 86.30(5)
O1 Te1 O1 2 3 93.70(5)
O1 Te1 O1 11_556 . 86.30(5)
O1 Te1 O1 2 . 93.70(5)
O1 Te1 O1 3 . 93.70(5)
O1 Te1 O1 11_556 10_556 93.70(5)
O1 Te1 O1 2 10_556 86.30(5)
O1 Te1 O1 3 10_556 86.30(5)
O1 Te1 O1 . 10_556 180.00(5)
O1 Te1 O1 11_556 12_556 93.70(5)
O1 Te1 O1 2 12_556 86.30(5)
O1 Te1 O1 3 12_556 180.00(7)
O1 Te1 O1 . 12_556 86.30(5)
O1 Te1 O1 10_556 12_556 93.70(5)
O2 Te2 O2 . 10 180.00(6)
O2 Te2 O2 . 3 86.25(6)
O2 Te2 O2 10 3 93.75(6)
O2 Te2 O2 . 12 93.75(6)
O2 Te2 O2 10 12 86.25(6)
O2 Te2 O2 3 12 180.00(9)
O2 Te2 O2 . 11 93.75(6)
O2 Te2 O2 10 11 86.25(6)
O2 Te2 O2 3 11 93.75(6)
O2 Te2 O2 12 11 86.25(6)
O2 Te2 O2 . 2 86.25(6)
O2 Te2 O2 10 2 93.75(6)
O2 Te2 O2 3 2 86.25(6)
O2 Te2 O2 12 2 93.75(6)
O2 Te2 O2 11 2 180.00(8)
Te1 O1 Mn . . 138.35(7)
Te1 O1 Mn . 16 103.21(6)
Mn O1 Mn . 16 97.52(5)
Te1 O1 Mn . 6_455 96.86(5)
Mn O1 Mn . 6_455 117.52(6)
Mn O1 Mn 16 6_455 93.77(5)
Te2 O2 Mn . 15 144.93(7)
Te2 O2 Mn . 3 98.76(5)
Mn O2 Mn 15 3 98.48(5)
Te2 O2 Mn . . 98.75(5)
Mn O2 Mn 15 . 100.39(5)
Mn O2 Mn 3 . 116.67(6)