#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221854.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_2221854
loop_
_publ_author_name
'Salloum, Diala'
'Gougeon, Patrick'
'Potel, Michel'
_publ_section_title
;
 The Chevrel phase HgMo₆S₈
;
_journal_coeditor_code           WM2226
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i34
_journal_paper_doi               10.1107/S1600536809012495
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Hg0.973 (Mo6 S8)'
_chemical_formula_sum            'Hg0.973 Mo6 S8'
_chemical_formula_weight         1027.3
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.4319(3)
_cell_length_b                   9.4319(3)
_cell_length_c                   10.7028(3)
_cell_measurement_reflns_used    7043
_cell_measurement_temperature    293
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.04
_cell_volume                     824.57(4)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'Jana2000 (Petříček & Dušek, 2000)'
_computing_structure_refinement  'Jana2000 (Petříček & Dušek, 2000)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        39.76
_diffrn_reflns_theta_max         39.76
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.620
_exptl_absorpt_correction_T_max  0.3842
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.2044(3)
_exptl_crystal_description       'truncated cube'
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.64
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       0.020681
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1121
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0261
_reflns_number_gt                1069
_reflns_number_total             1121
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2221854
_cod_database_fobs_code          2221854
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 2/3-x,1/3-y,1/3-z
11 2/3+y,1/3-x+y,1/3-z
12 2/3+x-y,1/3+x,1/3-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3-x+y,2/3-z
18 1/3+x-y,2/3+x,2/3-z
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg1 0 0 0 0.0339(4) Uani d . 0.973(3) . .
Mo Mo1 -0.01555(2) -0.17363(2) -0.394419(15) 0.00748(7) Uani d . 1 . .
S S1 0 0 -0.22344(8) 0.0113(2) Uani d . 1 . .
S S2 -0.03460(6) -0.31591(7) -0.58775(4) 0.00933(17) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S 0.125 0.123 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
Mo -1.683 0.686 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
Hg -2.389 9.227 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Hg1 S1 . . 4_555 180 ?
S1 Hg1 S2 . . 13_555 105.278(8) ?
S1 Hg1 S2 . . 10_444 74.722(8) ?
S1 Hg1 S2 . . 14_445 105.278(9) ?
S1 Hg1 S2 . . 11_554 74.722(9) ?
S1 Hg1 S2 . . 15_545 105.278(9) ?
S1 Hg1 S2 . . 12_454 74.722(9) ?
S1 Hg1 S1 4_555 . . 180 ?
S1 Hg1 S2 4_555 . 13_555 74.722(8) ?
S1 Hg1 S2 4_555 . 10_444 105.278(8) ?
S1 Hg1 S2 4_555 . 14_445 74.722(9) ?
S1 Hg1 S2 4_555 . 11_554 105.278(9) ?
S1 Hg1 S2 4_555 . 15_545 74.722(9) ?
S1 Hg1 S2 4_555 . 12_454 105.278(9) ?
S2 Hg1 S2 13_555 . 10_444 180 ?
S2 Hg1 S2 13_555 . 14_445 113.319(18) ?
S2 Hg1 S2 13_555 . 11_554 66.681(18) ?
S2 Hg1 S2 13_555 . 15_545 113.319(17) ?
S2 Hg1 S2 13_555 . 12_454 66.681(17) ?
S2 Hg1 S2 10_444 . 13_555 180 ?
S2 Hg1 S2 10_444 . 14_445 66.681(18) ?
S2 Hg1 S2 10_444 . 11_554 113.319(18) ?
S2 Hg1 S2 10_444 . 15_545 66.681(17) ?
S2 Hg1 S2 10_444 . 12_454 113.319(17) ?
S2 Hg1 S2 14_445 . 13_555 113.319(18) ?
S2 Hg1 S2 14_445 . 10_444 66.681(18) ?
S2 Hg1 S2 14_445 . 11_554 180 ?
S2 Hg1 S2 14_445 . 15_545 113.319(19) ?
S2 Hg1 S2 14_445 . 12_454 66.681(19) ?
S2 Hg1 S2 11_554 . 13_555 66.681(18) ?
S2 Hg1 S2 11_554 . 10_444 113.319(18) ?
S2 Hg1 S2 11_554 . 14_445 180 ?
S2 Hg1 S2 11_554 . 15_545 66.681(19) ?
S2 Hg1 S2 11_554 . 12_454 113.319(19) ?
S2 Hg1 S2 15_545 . 13_555 113.319(17) ?
S2 Hg1 S2 15_545 . 10_444 66.681(17) ?
S2 Hg1 S2 15_545 . 14_445 113.319(19) ?
S2 Hg1 S2 15_545 . 11_554 66.681(19) ?
S2 Hg1 S2 15_545 . 12_454 180 ?
S2 Hg1 S2 12_454 . 13_555 66.681(17) ?
S2 Hg1 S2 12_454 . 10_444 113.319(17) ?
S2 Hg1 S2 12_454 . 14_445 66.681(19) ?
S2 Hg1 S2 12_454 . 11_554 113.319(19) ?
S2 Hg1 S2 12_454 . 15_545 180 ?
Mo1 Mo1 Mo1 4_554 . 10_444 133.459(8) ?
Mo1 Mo1 S1 4_554 . . 85.136(14) ?
Mo1 Mo1 S2 4_554 . . 85.600(16) ?
Mo1 Mo1 S2 4_554 . 8_445 176.394(13) ?
Mo1 Mo1 S2 4_554 . 5_554 83.677(18) ?
Mo1 Mo1 S2 4_554 . 6_554 85.310(16) ?
Mo1 Mo1 Mo1 10_444 . 4_554 133.459(8) ?
Mo1 Mo1 Mo1 10_444 . 2_555 147.479(10) ?
Mo1 Mo1 Mo1 10_444 . 5_554 97.693(7) ?
Mo1 Mo1 Mo1 10_444 . 3_555 96.739(8) ?
Mo1 Mo1 Mo1 10_444 . 6_554 148.317(7) ?
Mo1 Mo1 S1 10_444 . . 92.988(11) ?
Mo1 Mo1 S2 10_444 . . 92.457(12) ?
Mo1 Mo1 S2 10_444 . 8_445 49.898(13) ?
Mo1 Mo1 S2 10_444 . 5_554 49.797(18) ?
Mo1 Mo1 S2 10_444 . 6_554 141.203(18) ?
Mo1 Mo1 Mo1 2_555 . 10_444 147.479(10) ?
Mo1 Mo1 Mo1 2_555 . 5_554 90 ?
Mo1 Mo1 Mo1 2_555 . 3_555 60.000(8) ?
Mo1 Mo1 Mo1 2_555 . 6_554 60.398(6) ?
Mo1 Mo1 S1 2_555 . . 55.682(11) ?
Mo1 Mo1 S2 2_555 . . 117.489(13) ?
Mo1 Mo1 S2 2_555 . 8_445 131.337(14) ?
Mo1 Mo1 S2 2_555 . 5_554 115.28(2) ?
Mo1 Mo1 S2 2_555 . 6_554 57.566(18) ?
Mo1 Mo1 Mo1 5_554 . 10_444 97.693(7) ?
Mo1 Mo1 Mo1 5_554 . 2_555 90 ?
Mo1 Mo1 Mo1 5_554 . 3_555 60.398(8) ?
Mo1 Mo1 Mo1 5_554 . 6_554 59.205(7) ?
Mo1 Mo1 S1 5_554 . . 115.964(15) ?
Mo1 Mo1 S2 5_554 . . 55.677(18) ?
Mo1 Mo1 S2 5_554 . 8_445 138.626(14) ?
Mo1 Mo1 S2 5_554 . 5_554 54.776(13) ?
Mo1 Mo1 S2 5_554 . 6_554 114.515(14) ?
Mo1 Mo1 Mo1 3_555 . 10_444 96.739(8) ?
Mo1 Mo1 Mo1 3_555 . 2_555 60.000(8) ?
Mo1 Mo1 Mo1 3_555 . 5_554 60.398(8) ?
Mo1 Mo1 Mo1 3_555 . 6_554 90 ?
Mo1 Mo1 S1 3_555 . . 55.682(12) ?
Mo1 Mo1 S2 3_555 . . 116.065(18) ?
Mo1 Mo1 S2 3_555 . 8_445 135.971(18) ?
Mo1 Mo1 S2 3_555 . 5_554 55.48(2) ?
Mo1 Mo1 S2 3_555 . 6_554 117.362(19) ?
Mo1 Mo1 Mo1 6_554 . 10_444 148.317(7) ?
Mo1 Mo1 Mo1 6_554 . 2_555 60.398(6) ?
Mo1 Mo1 Mo1 6_554 . 5_554 59.205(7) ?
Mo1 Mo1 Mo1 6_554 . 3_555 90 ?
Mo1 Mo1 S1 6_554 . . 115.964(13) ?
Mo1 Mo1 S2 6_554 . . 57.184(12) ?
Mo1 Mo1 S2 6_554 . 8_445 133.837(19) ?
Mo1 Mo1 S2 6_554 . 5_554 113.894(15) ?
Mo1 Mo1 S2 6_554 . 6_554 55.318(14) ?
S1 Mo1 S2 . . . 170.65(2) ?
S1 Mo1 S2 . . 8_445 93.53(2) ?
S1 Mo1 S2 . . 5_554 90.323(17) ?
S1 Mo1 S2 . . 6_554 91.758(14) ?
S2 Mo1 S2 . . 8_445 95.79(2) ?
S2 Mo1 S2 . . 5_554 87.39(2) ?
S2 Mo1 S2 . . 6_554 88.750(19) ?
S2 Mo1 S2 8_445 . . 95.79(2) ?
S2 Mo1 S2 8_445 . 5_554 99.70(2) ?
S2 Mo1 S2 8_445 . 6_554 91.39(2) ?
S2 Mo1 S2 5_554 . . 87.39(2) ?
S2 Mo1 S2 5_554 . 8_445 99.70(2) ?
S2 Mo1 S2 5_554 . 6_554 168.58(2) ?
S2 Mo1 S2 6_554 . . 88.750(19) ?
S2 Mo1 S2 6_554 . 8_445 91.39(2) ?
S2 Mo1 S2 6_554 . 5_554 168.58(2) ?
Hg1 S1 Mo1 . . . 139.382(14) ?
Hg1 S1 Mo1 . . 2_555 139.382(13) ?
Hg1 S1 Mo1 . . 3_555 139.382(14) ?
Mo1 S1 Mo1 . . 2_555 68.64(2) ?
Mo1 S1 Mo1 . . 3_555 68.64(2) ?
Mo1 S1 Mo1 2_555 . . 68.64(2) ?
Mo1 S1 Mo1 2_555 . 3_555 68.64(2) ?
Mo1 S1 Mo1 3_555 . . 68.64(2) ?
Mo1 S1 Mo1 3_555 . 2_555 68.64(2) ?
Hg1 S2 Mo1 7_444 . . 125.450(18) ?
Hg1 S2 Mo1 7_444 . 5_554 98.407(18) ?
Hg1 S2 Mo1 7_444 . 15_544 97.225(18) ?
Hg1 S2 Mo1 7_444 . 6_554 156.59(2) ?
Mo1 S2 Mo1 . . 5_554 69.005(19) ?
Mo1 S2 Mo1 . . 15_544 132.74(2) ?
Mo1 S2 Mo1 . . 6_554 68.041(15) ?
Mo1 S2 Mo1 5_554 . . 69.005(19) ?
Mo1 S2 Mo1 5_554 . 15_544 129.09(2) ?
Mo1 S2 Mo1 5_554 . 6_554 66.955(19) ?
Mo1 S2 Mo1 15_544 . . 132.74(2) ?
Mo1 S2 Mo1 15_544 . 5_554 129.09(2) ?
Mo1 S2 Mo1 15_544 . 6_554 80.305(15) ?
Mo1 S2 Mo1 6_554 . . 68.041(15) ?
Mo1 S2 Mo1 6_554 . 5_554 66.955(19) ?
Mo1 S2 Mo1 6_554 . 15_544 80.305(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 S1 . . 2.3914(8) yes
Hg1 S1 . 4_555 2.3914(8) ?
Hg1 S2 . 13_555 3.2056(4) ?
Hg1 S2 . 10_444 3.2056(4) ?
Hg1 S2 . 14_445 3.2056(7) ?
Hg1 S2 . 11_554 3.2056(7) ?
Hg1 S2 . 15_545 3.2056(8) ?
Hg1 S2 . 12_454 3.2056(8) ?
Mo1 Mo1 . 4_554 3.8679(3) ?
Mo1 Mo1 . 10_444 3.2131(2) ?
Mo1 Mo1 . 2_555 2.7184(3) yes
Mo1 Mo1 . 5_554 2.7515(3) yes
Mo1 Mo1 . 3_555 2.7184(4) ?
Mo1 Mo1 . 6_554 2.7515(2) ?
Mo1 S1 . . 2.4108(7) yes
Mo1 S2 . . 2.4236(6) yes
Mo1 S2 . 8_445 2.4896(8) yes
Mo1 S2 . 5_554 2.4933(6) yes
Mo1 S2 . 6_554 2.4340(8) yes
