#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202579
loop_
_publ_author_name
'Klein, Wilhelm'
'Kremer, Reinhard K.'
'Jansen, Martin'
_publ_section_title
;
 Hg2Ru2O7, a new pyrochlore showing a metal?insulator transition
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1356
_journal_paper_doi               10.1039/b615653c
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Hg2 O7 Ru2'
_chemical_formula_weight         715.32
_chemical_name_common            'Dimercury(ii) Heptaoxodiruthenate(V)'
_chemical_name_systematic
;
Dimercury(II) Heptaoxodiruthenate(V)
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.20109(9)
_cell_length_b                   10.20109(9)
_cell_length_c                   10.20109(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1061.548(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            961
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    63.234
_exptl_absorpt_correction_T_max  0.0772
_exptl_absorpt_correction_T_min  0.0229
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
absorption correction with STOE X-SHAPE 2.03.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.00053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         69
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0213
_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/[σ²(Fo²)+(0.0195P)²+1.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                58
_reflns_number_total             69
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615653c.txt
_cod_data_source_block           hg2ru2o7
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               7202579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'y, z, x'
'-y+1/4, -z+1/4, x'
'y, -z+1/4, -x+1/4'
'-y+1/4, z, -x+1/4'
'z, x, y'
'-z+1/4, x, -y+1/4'
'-z+1/4, -x+1/4, y'
'z, -x+1/4, -y+1/4'
'x, z, y'
'x, -z+1/4, -y+1/4'
'-x+1/4, -z+1/4, y'
'-x+1/4, z, -y+1/4'
'y, x, z'
'-y+1/4, x, -z+1/4'
'y, -x+1/4, -z+1/4'
'-y+1/4, -x+1/4, z'
'z, y, x'
'-z+1/4, -y+1/4, x'
'-z+1/4, y, -x+1/4'
'z, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'y, -z+3/4, -x+3/4'
'-y+1/4, z+1/2, -x+3/4'
'z, x+1/2, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+3/4, -y+3/4'
'x, z+1/2, y+1/2'
'x, -z+3/4, -y+3/4'
'-x+1/4, -z+3/4, y+1/2'
'-x+1/4, z+1/2, -y+3/4'
'y, x+1/2, z+1/2'
'-y+1/4, x+1/2, -z+3/4'
'y, -x+3/4, -z+3/4'
'-y+1/4, -x+3/4, z+1/2'
'z, y+1/2, x+1/2'
'-z+1/4, -y+3/4, x+1/2'
'-z+1/4, y+1/2, -x+3/4'
'z, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, z, -x+3/4'
'z+1/2, x, y+1/2'
'-z+3/4, x, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'x+1/2, z, y+1/2'
'x+1/2, -z+1/4, -y+3/4'
'-x+3/4, -z+1/4, y+1/2'
'-x+3/4, z, -y+3/4'
'y+1/2, x, z+1/2'
'-y+3/4, x, -z+3/4'
'y+1/2, -x+1/4, -z+3/4'
'-y+3/4, -x+1/4, z+1/2'
'z+1/2, y, x+1/2'
'-z+3/4, -y+1/4, x+1/2'
'-z+3/4, y, -x+3/4'
'z+1/2, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, z+1/2, -x+1/4'
'z+1/2, x+1/2, y'
'-z+3/4, x+1/2, -y+1/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+3/4, -y+1/4'
'x+1/2, z+1/2, y'
'x+1/2, -z+3/4, -y+1/4'
'-x+3/4, -z+3/4, y'
'-x+3/4, z+1/2, -y+1/4'
'y+1/2, x+1/2, z'
'-y+3/4, x+1/2, -z+1/4'
'y+1/2, -x+3/4, -z+1/4'
'-y+3/4, -x+3/4, z'
'z+1/2, y+1/2, x'
'-z+3/4, -y+3/4, x'
'-z+3/4, y+1/2, -x+1/4'
'z+1/2, -y+3/4, -x+1/4'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-y, z-1/4, x-1/4'
'y-1/4, -z, x-1/4'
'-z, -x, -y'
'z-1/4, -x, y-1/4'
'z-1/4, x-1/4, -y'
'-z, x-1/4, y-1/4'
'-x, -z, -y'
'-x, z-1/4, y-1/4'
'x-1/4, z-1/4, -y'
'x-1/4, -z, y-1/4'
'-y, -x, -z'
'y-1/4, -x, z-1/4'
'-y, x-1/4, z-1/4'
'y-1/4, x-1/4, -z'
'-z, -y, -x'
'z-1/4, y-1/4, -x'
'z-1/4, -y, x-1/4'
'-z, y-1/4, x-1/4'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-y, z+1/4, x+1/4'
'y-1/4, -z+1/2, x+1/4'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x+1/4, y+1/4'
'-x, -z+1/2, -y+1/2'
'-x, z+1/4, y+1/4'
'x-1/4, z+1/4, -y+1/2'
'x-1/4, -z+1/2, y+1/4'
'-y, -x+1/2, -z+1/2'
'y-1/4, -x+1/2, z+1/4'
'-y, x+1/4, z+1/4'
'y-1/4, x+1/4, -z+1/2'
'-z, -y+1/2, -x+1/2'
'z-1/4, y+1/4, -x+1/2'
'z-1/4, -y+1/2, x+1/4'
'-z, y+1/4, x+1/4'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, -z, x+1/4'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z-1/4, y+1/4'
'x+1/4, z-1/4, -y+1/2'
'x+1/4, -z, y+1/4'
'-y+1/2, -x, -z+1/2'
'y+1/4, -x, z+1/4'
'-y+1/2, x-1/4, z+1/4'
'y+1/4, x-1/4, -z+1/2'
'-z+1/2, -y, -x+1/2'
'z+1/4, y-1/4, -x+1/2'
'z+1/4, -y, x+1/4'
'-z+1/2, y-1/4, x+1/4'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, -z+1/2, x-1/4'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x+1/2, y-1/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x+1/4, y-1/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+1/4, y-1/4'
'x+1/4, z+1/4, -y'
'x+1/4, -z+1/2, y-1/4'
'-y+1/2, -x+1/2, -z'
'y+1/4, -x+1/2, z-1/4'
'-y+1/2, x+1/4, z-1/4'
'y+1/4, x+1/4, -z'
'-z+1/2, -y+1/2, -x'
'z+1/4, y+1/4, -x'
'z+1/4, -y+1/2, x-1/4'
'-z+1/2, y+1/4, x-1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.5000 0.5000 0.5000 0.0143(5) Uani 1 12 d S . .
Ru Ru 0.0000 0.0000 0.0000 0.0092(7) Uani 1 12 d S . .
O1 O 0.3170(7) 0.1250 0.1250 0.0136(15) Uani 1 4 d S . .
O2 O 0.3750 0.3750 0.3750 0.015(4) Uani 1 24 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Hg O2 180.0 97_666 . ?
O2 Hg O1 81.26(11) 97_666 25 ?
O2 Hg O1 98.74(11) . 25 ?
O2 Hg O1 81.26(11) 97_666 57 ?
O2 Hg O1 98.74(11) . 57 ?
O1 Hg O1 117.73(6) 25 57 ?
O2 Hg O1 81.26(11) 97_666 77 ?
O2 Hg O1 98.74(11) . 77 ?
O1 Hg O1 117.73(6) 25 77 ?
O1 Hg O1 117.73(6) 57 77 ?
O2 Hg O1 98.74(11) 97_666 121_655 ?
O2 Hg O1 81.26(11) . 121_655 ?
O1 Hg O1 180.0 25 121_655 ?
O1 Hg O1 62.27(6) 57 121_655 ?
O1 Hg O1 62.27(6) 77 121_655 ?
O2 Hg O1 98.74(11) 97_666 173_556 ?
O2 Hg O1 81.26(11) . 173_556 ?
O1 Hg O1 62.27(6) 25 173_556 ?
O1 Hg O1 62.27(6) 57 173_556 ?
O1 Hg O1 180.0 77 173_556 ?
O1 Hg O1 117.73(6) 121_655 173_556 ?
O2 Hg O1 98.74(11) 97_666 153_565 ?
O2 Hg O1 81.26(11) . 153_565 ?
O1 Hg O1 62.27(6) 25 153_565 ?
O1 Hg O1 180.0 57 153_565 ?
O1 Hg O1 62.27(6) 77 153_565 ?
O1 Hg O1 117.73(6) 121_655 153_565 ?
O1 Hg O1 117.73(6) 173_556 153_565 ?
O1 Ru O1 91.8(3) 11 3 ?
O1 Ru O1 91.8(3) 11 7 ?
O1 Ru O1 91.8(3) 3 7 ?
O1 Ru O1 180.0 11 107 ?
O1 Ru O1 88.2(3) 3 107 ?
O1 Ru O1 88.2(3) 7 107 ?
O1 Ru O1 88.2(3) 11 103 ?
O1 Ru O1 88.2(3) 3 103 ?
O1 Ru O1 180.0 7 103 ?
O1 Ru O1 91.8(3) 107 103 ?
O1 Ru O1 88.2(3) 11 99 ?
O1 Ru O1 180.0 3 99 ?
O1 Ru O1 88.2(3) 7 99 ?
O1 Ru O1 91.8(3) 107 99 ?
O1 Ru O1 91.8(3) 103 99 ?
Ru O1 Ru 138.5(4) 4 3 ?
Ru O1 Hg 104.76(11) 4 26 ?
Ru O1 Hg 104.76(11) 3 26 ?
Ru O1 Hg 104.76(11) 4 25_544 ?
Ru O1 Hg 104.76(11) 3 25_544 ?
Hg O1 Hg 88.0(2) 26 25_544 ?
Hg O2 Hg 109.5 . 76 ?
Hg O2 Hg 109.5 . 26 ?
Hg O2 Hg 109.5 76 26 ?
Hg O2 Hg 109.5 . 51 ?
Hg O2 Hg 109.5 76 51 ?
Hg O2 Hg 109.5 26 51 ?
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
Hg O2 2.2086 97_666 ?
Hg O2 2.2086 . ?
Hg O1 2.596(5) 25 ?
Hg O1 2.596(5) 57 ?
Hg O1 2.596(5) 77 ?
Hg O1 2.596(5) 121_655 ?
Hg O1 2.596(5) 173_556 ?
Hg O1 2.596(5) 153_565 ?
Ru O1 1.928(3) 11 ?
Ru O1 1.928(3) 3 ?
Ru O1 1.928(3) 7 ?
Ru O1 1.928(3) 107 ?
Ru O1 1.928(3) 103 ?
Ru O1 1.928(3) 99 ?
O1 Ru 1.928(3) 4 ?
O1 Ru 1.928(3) 3 ?
O1 Hg 2.596(5) 26 ?
O1 Hg 2.596(5) 25_544 ?
O2 Hg 2.2086 76 ?
O2 Hg 2.2086 26 ?
O2 Hg 2.2086 51 ?
