Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is (C) The Royal Society of Chemistry 2006

data_global
_journal_name_full               J.Mater.Chem.

#==============================================================================
# 1. SUBMISSION DETAILS

_journal_coden_Cambridge         1145
#==============================================================================
_audit_creation_date             16-Aug-2006
_audit_creation_method           'from SHELXL97 CIF and IUCr SHELXL97-template'
_audit_update_record             4-Dec-2006

_publ_contact_author_name        'Wilhelm Klein'
_publ_contact_author_address     
;
Institut fur Anorganische und Angewandte Chemie
Universitat Hamburg
Martin-Luther-King-Platz 6
20146 Hamburg
Bundesrepublik Deutschland
;
_publ_contact_author_phone       '0049 40 42838-4308'
_publ_contact_author_fax         '0049 40 42838-6348'
_publ_contact_author_email       wilhelm.klein@chemie.uni-hamburg.de

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Hg2Ru2O7, a new pyrochlore showing a metal/insulator
transition
;

_publ_section_title_footnote     
;
?
;

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Wilhelm Klein'
;
?
;
;
Institut fur Anorganische und Angewandte Chemie
Universitat Hamburg
Martin-Luther-King-Platz 6
20146 Hamburg
Bundesrepublik Deutschland
;
'Reinhard K. Kremer'
;
?
;
;
Max-Planck-Institut fur Festkorperforschung
Heisenbergstr. 1
70569 Stuttgart
Bundesrepublik Deutschland
;
'Martin Jansen'
;
?
;
;
Max-Planck-Institut fur Festkorperforschung
Heisenbergstr. 1
70569 Stuttgart
Bundesrepublik Deutschland
;

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

data_hg2ru2o7
_database_code_depnum_ccdc_archive 'CCDC 625829'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Dimercury(II) Heptaoxodiruthenate(V)
;
_chemical_name_common            'Dimercury(ii) Heptaoxodiruthenate(V)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hg2 O7 Ru2'
_chemical_formula_weight         715.32

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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fd-3m
_symmetry_Int_Tables_number      227

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'

_cell_length_a                   10.20109(9)
_cell_length_b                   10.20109(9)
_cell_length_c                   10.20109(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1061.548(16)
_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       octahedron
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    8.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    63.234
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0229
_exptl_absorpt_correction_T_max  0.0772
_exptl_absorpt_process_details   
;
absorption correction with STOE X-SHAPE 2.03.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            961
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         25.70
_reflns_number_total             69
_reflns_number_gt                58
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.4429P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         69
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_restrained_S_all      1.429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg 0.0143(5) 0.0143(5) 0.0143(5) -0.00050(19) -0.00050(19) -0.00050(19)
Ru 0.0092(7) 0.0092(7) 0.0092(7) -0.0004(4) -0.0004(4) -0.0004(4)
O1 0.016(4) 0.012(2) 0.012(2) 0.002(3) 0.000 0.000
O2 0.015(4) 0.015(4) 0.015(4) 0.000 0.000 0.000

_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
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 ?

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 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.70
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.271