Na27Ru14O48: A new mixed-valence sodium ruthenate with magnetic heptameric plaquettes
Allred, J.M.; Wang, L.M.; Khalifah, P.; Cava, R.J.; Journal of Solid State Chemistry 184 (2011) 44–51; doi:10.1016/j.jssc.2010.10.016

data_1563342
_publ_section_title
;
 Na27Ru14O48: A new mixed-valence sodium ruthenate with magnetic
 heptameric plaquettes
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              44
_journal_page_last               51
_journal_paper_doi               10.1016/j.jssc.2010.10.016
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Na27 O48 Ru14'
_chemical_formula_weight         2803.70
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.517(4)
_cell_angle_beta                 87.194(3)
_cell_angle_gamma                75.165(3)
_cell_formula_units_Z            1
_cell_length_a                   5.7763(4)
_cell_length_b                   10.9910(9)
_cell_length_c                   18.2042(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1115.77(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    4.988
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1297
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.055
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+14.2084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5302
_reflns_number_total             6390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-44.cif
_cod_data_source_block           shelxl
_cod_database_code               1563342