Structural Phase Transition of Gd3RuO7
Nobuo Ishizawa; Kenji Tateishi; Saki Kondo; Tsuyoshi Suwa; Inorganic Chemistry 47 (2008) 558–566; doi:10.1021/ic701732d

data_4304260
_publ_contact_author_address
;
Ceramics Research Laboratory
Nagoya Institute of Technology
Asahigaoka
Tajimi 507-0071
Japan
;
_publ_contact_author_email       ishizawa@nitech.ac.jp
_publ_contact_author_fax         '+81 572 27 6812'
_publ_contact_author_name        'Nobuo Ishizawa'
_publ_contact_author_phone       '+81 572 27 6811'
_publ_section_title
;
Structural Phase Transition of Gd3RuO7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1021/ic701732d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Gd3 O7 Ru'
_chemical_formula_weight         684.82
_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                   10.6399(2)
_cell_length_b                   14.6769(2)
_cell_length_c                   7.37470(10)
_cell_measurement_reflns_used    69911
_cell_measurement_temperature    293
_cell_measurement_theta_max      61.99
_cell_measurement_theta_min      1
_cell_volume                     1151.64(3)
_computing_cell_refinement       APEX2-W2K/NT
_computing_data_collection       APEX2-W2K/NT
_computing_data_reduction        'xtal DIFDAT SORTRF ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type  'Smart Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            69911
_diffrn_reflns_theta_full        61.99
_diffrn_reflns_theta_max         61.99
_exptl_absorpt_coefficient_mu    36.656
_exptl_absorpt_correction_T_max  0.4462
_exptl_absorpt_correction_T_min  0.1351
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   APEX2-W2K/NT
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.899
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.405
_refine_diff_density_min         -5.356
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .56(3)
_refine_ls_extinction_coef       280(6)
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_ref   1.845
_refine_ls_number_parameters     138
_refine_ls_number_reflns         5547
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .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_ref         .029
_reflns_Friedel_coverage         .879
_reflns_number_gt                10263
_reflns_number_total             17158
_reflns_threshold_expression     'Fsqrd    > 2.00 sig(Fsqrd   )'
_cod_data_source_file            ic701732d-file001_2.cif
_cod_data_source_block           "'Gd3RuO7_293K'"
_cod_original_sg_symbol_Hall     p_-2bc_21
_cod_original_formula_sum        'Gd3 O7 Ru1'
_cod_database_code               4304260