Dy~3~RuO~7~ with partial structural disorder
Nobuo Ishizawa; Tsuyoshi Suwa; Kenji Tateishi; Acta Crystallographica Section E 63 (2007) i163–i163; doi:10.1107/S1600536807029686

data_2214339
_publ_section_title
;
 Dy~3~RuO~7~ with partial structural disorder
;
_journal_coeditor_code           LX2012
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i163
_journal_page_last               i163
_journal_paper_doi               10.1107/S1600536807029686
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Dy3 Ru1 O7'
_chemical_formula_moiety         'Dy3 O7 Ru1'
_chemical_formula_sum            'Dy3 O7 Ru'
_chemical_formula_weight         700.57
_chemical_name_systematic
;
tridysprosium ruthenium heptaoxide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   10.516(2)
_cell_length_b                   14.560(3)
_cell_length_c                   7.333(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    295
_cell_measurement_theta_max      29
_cell_measurement_theta_min      23
_cell_volume                     1122.8(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction
'DIFDAT, SORTRF and ADDREF in Xtal3.7 (Hall <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005)'
_computing_publication_material  'BONDLA and CIFIO in Xtal3.7'
_computing_structure_refinement  'CRYLSQ in Xtal3.7'
_computing_structure_solution    Xtal3.7
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_av_sigmaI/netI    .07
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            158509
_diffrn_reflns_theta_full        61.68
_diffrn_reflns_theta_max         61.68
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    42.086
_exptl_absorpt_correction_T_max  0.52974
_exptl_absorpt_correction_T_min  0.27150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SMART APEXII XPREP; Bruker, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.289
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.906
_refine_diff_density_min         -3.334
_refine_ls_abs_structure_details 'Flack (1983), 8131 Friedel pairs'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       196(5)
_refine_ls_extinction_method
;
Becker & Coppens (1974). Acta Cryst. A30,148--153
;
_refine_ls_goodness_of_fit_all   1.426
_refine_ls_goodness_of_fit_ref   1.562
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .029
_refine_ls_wR_factor_ref         0.022
_reflns_number_gt                7765
_reflns_number_total             17319
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            lx2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'p -2bc 21'
_cod_original_formula_sum        'Dy3 O7 Ru1'
_cod_database_code               2214339
_cod_database_fobs_code          2214339