#------------------------------------------------------------------------------
#$Date: 2018-09-27 05:13:35 +0100 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/73/2007309.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_2007309
loop_
_publ_author_name
'Miller, Gordon J.'
'Smith, Mark'
_publ_section_title
;
 Hexamolybdenum Octatelluride, Mo~6~Te~8~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              709
_journal_page_last               710
_journal_paper_doi               10.1107/S0108270197017812
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Mo6 Te8'
_chemical_formula_structural     'Mo6 Te8'
_chemical_formula_sum            'Mo6 Te8'
_chemical_formula_weight         1596.44
_chemical_name_systematic
;
Hexamolybdenum Octatelluride
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.1790(10)
_cell_length_b                   10.1790(10)
_cell_length_c                   11.674(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      5.8
_cell_volume                     1047.5(2)
_computing_cell_refinement       P4
_computing_data_collection       'P4 software (Siemens, 19??)'
_computing_data_reduction        P4
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            604
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.560
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXL93; Sheldrick, 1993)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.064
_refine_ls_extinction_coef       0.00112(13)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[\s^2^(Fo^2^)+(0.0230P)^2^+172.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1097
_refine_ls_wR_factor_ref         0.1091
_reflns_number_observed          398
_reflns_number_total             413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1198.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0230P)^2^+172.7655P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0230P)^2^+172.7655P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scans' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2007309
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_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
Mo .0168(7) .0178(7) .0127(7) .0088(5) .0000(4) .0000(4)
Te1 .0217(7) .0217(7) .0133(8) .0109(3) .000 .000
Te2 .0196(6) .0183(6) .0163(6) .0095(4) .0017(3) -.0008(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Mo -.14367(12) .01736(13) .09888(9) .0157(5) Uani d . 1 . Mo
Te1 .0000 .0000 .29112(13) .0189(5) Uani d S 1 . Te
Te2 -.36957(10) .00200(10) .24699(7) .0181(5) Uani d . 1 . Te
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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_
_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
Mo Mo Mo 3 2 60.0
Mo Mo Te2 3 9_444 121.58(4)
Mo Mo Te2 2 9_444 121.70(4)
Mo Mo Te1 3 . 60.40(2)
Mo Mo Te1 2 . 60.40(2)
Te2 Mo Te1 9_444 . 177.49(5)
Mo Mo Te2 3 14_445 120.94(5)
Mo Mo Te2 2 14_445 61.04(5)
Te2 Mo Te2 9_444 14_445 87.10(4)
Te1 Mo Te2 . 14_445 93.05(4)
Mo Mo Te2 3 13_455 60.87(5)
Mo Mo Te2 2 13_455 120.77(5)
Te2 Mo Te2 9_444 13_455 87.00(4)
Te1 Mo Te2 . 13_455 92.94(4)
Te2 Mo Te2 14_445 13_455 173.70(6)
Mo Mo Mo 3 12 90.0
Mo Mo Mo 2 12 61.02(3)
Te2 Mo Mo 9_444 12 60.71(4)
Te1 Mo Mo . 12 121.42(4)
Te2 Mo Mo 14_445 12 58.49(3)
Te2 Mo Mo 13_455 12 116.37(5)
Mo Mo Mo 3 11 61.02(3)
Mo Mo Mo 2 11 90.0
Te2 Mo Mo 9_444 11 60.60(5)
Te1 Mo Mo . 11 121.42(4)
Te2 Mo Mo 14_445 11 116.42(5)
Te2 Mo Mo 13_455 11 58.44(3)
Mo Mo Mo 12 11 57.96(5)
Mo Mo Te2 3 . 137.55(4)
Mo Mo Te2 2 . 127.78(5)
Te2 Mo Te2 9_444 . 90.93(4)
Te1 Mo Te2 . . 86.60(4)
Te2 Mo Te2 14_445 . 83.90(4)
Te2 Mo Te2 13_455 . 98.41(4)
Mo Mo Te2 12 . 131.75(5)
Mo Mo Te2 11 . 141.93(5)
Mo Te1 Mo . 3 59.20(5)
Mo Te1 Mo . 2 59.20(5)
Mo Te1 Mo 3 2 59.20(5)
Mo Te2 Mo 5_455 15_455 60.91(4)
Mo Te2 Mo 5_455 13_455 60.85(4)
Mo Te2 Mo 15_455 13_455 58.10(5)
Mo Te2 Mo 5_455 . 131.10(4)
Mo Te2 Mo 15_455 . 124.80(4)
Mo Te2 Mo 13_455 . 81.59(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
Mo Mo 3 2.699(2) ?
Mo Mo 2 2.699(2) ?
Mo Te2 9_444 2.7174(14) ?
Mo Te1 . 2.732(2) ?
Mo Te2 14_445 2.7768(15) ?
Mo Te2 13_455 2.7814(14) ?
Mo Mo 12 2.785(2) ?
Mo Mo 11 2.785(2) ?
Mo Te2 . 2.8181(14) ?
Te1 Mo 3 2.732(2) ?
Te1 Mo 2 2.732(2) ?
Te2 Mo 5_455 2.7175(14) ?
Te2 Mo 15_455 2.7769(15) ?
Te2 Mo 13_455 2.7815(14) ?