Hg2Ru2O7, a new pyrochlore showing a metal?insulator transition
Klein, Wilhelm; Kremer, Reinhard K.; Jansen, Martin; Journal of Materials Chemistry 17 (2007) 1356–; doi:10.1039/b615653c

data_7202579
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0195P)^2^+1.4429P] where P=(Fo^2^+2Fc^2^)/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