Synthesis and Characterization of a Magnetic Semiconductor Na2RuO4 Containing One-Dimensional Chains of Ru6+
Masahiro Shikano; Reinhard K. Kremer; Martin Ahrens; H.-J. Koo; M.-H. Whangbo; Jacques Darriet; Inorganic Chemistry 43 (2004) 5–7; doi:10.1021/ic035191w

data_4310360
_publ_section_title
;
 Synthesis and Characterization of a Magnetic Semiconductor Na2RuO4
 Containing One-Dimensional Chains of Ru6+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5
_journal_page_last               7
_journal_paper_doi               10.1021/ic035191w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Na2 O4 Ru'
_chemical_formula_weight         211.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Jana2000 Version : 10/10/2002'
_cell_angle_alpha                90
_cell_angle_beta                 119.668(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.70980(10)
_cell_length_b                   7.03560(10)
_cell_length_c                   10.9253(2)
_cell_measurement_reflns_used    'X-ray powder'
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     715.30(7)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      ?
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22048
_diffrn_reflns_theta_max         34.90
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    3.9189(4)
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.145
_exptl_crystal_size_min          0.003
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.73
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_goodness_of_fit_ref   1.56
_refine_ls_number_constraints    none
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1200
_refine_ls_number_restraints     none
_refine_ls_restrained_S_all      none
_refine_ls_restrained_S_gt       none
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                1200
_reflns_number_total             3229
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic035191wsi20031015_121806.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'yes' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Cylindrical' was replaced
with 'cylinder' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Na2 O4 Ru1'
_cod_database_code               4310360
_cod_database_fobs_code          4310360