(Ca~<i>x~</i>Nd~11-<i>x~</i>)Ru~4~O~24~ (<i>x</i> = 4.175)
Sakakura, Terutoshi; Okada, Keita; Iguchi, Hironaga; Wang, Jun; Ishizawa, Nobuo; Acta Crystallographica Section E 66 (2010) i80–; doi:10.1107/S1600536810046593

data_2228225
_publ_section_title
;
 (Ca~<i>x~</i>Nd~11-<i>x~</i>)Ru~4~O~24~ (<i>x</i> = 4.175)
;
_journal_coeditor_code           BR2148
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i80
_journal_paper_doi               10.1107/S1600536810046593
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ca4.175 Nd6.825 Ru4 O24'
_chemical_formula_structural     'Ca4.175 Nd6.825 Ru4 O24'
_chemical_formula_sum            'Ca4.175 Nd6.825 O24 Ru4'
_chemical_formula_weight         1940.16
_chemical_name_systematic
;
calcium neodymium ruthenate
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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            4
_cell_length_a                   11.2426(2)
_cell_length_b                   11.2426(2)
_cell_length_c                   16.1043(3)
_cell_measurement_reflns_used    7875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.01
_cell_measurement_theta_min      2.21
_cell_volume                     2035.52(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17423
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.108
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SAINT; Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.050
_refine_diff_density_min         -1.855
_refine_ls_abs_structure_details 'Flack (1983), 2535 Friedel pairs'
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_coef       0.000440(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+23.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                5453
_reflns_number_total             5779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2148.cif
_cod_data_source_block           I
_cod_database_code               2228225
_cod_database_fobs_code          2228225