Synchrotron X-ray study of noncentrosymmetric Tb~3~RuO~7~ with partial structural disorder
Nobuo Ishizawa; Tsuyoshi Suwa; Kenji Tateishi; James R. Hester; Acta Crystallographica Section C 63 (2007) i43–i46; doi:10.1107/S0108270107021993

data_2016071
_publ_section_title
;
 Synchrotron X-ray study of noncentrosymmetric Tb~3~RuO~7~ with partial
 structural disorder
;
_journal_coeditor_code           SQ3070
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i43
_journal_page_last               i46
_journal_paper_doi               10.1107/S0108270107021993
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Tb3 Ru1 O7'
_chemical_formula_moiety         'O7 Ru1 Tb3'
_chemical_formula_sum            'O7 Ru Tb3'
_chemical_formula_weight         689.86
_chemical_name_systematic
;
triterbium rubidium 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                   10.5672(3)
_cell_length_b                   14.5838(3)
_cell_length_c                   7.3453(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      23
_cell_volume                     1131.98(6)
_computing_cell_refinement
'LATCON in Xtal3.7 (Hall <i>et al.</i>,  2003)'
_computing_data_collection
'BL14A diffractometer control software (Satow <i>et al.</i>, 2005)'
_computing_data_reduction
'DIFDAT, ABSORB, SORTRF and ADDREF, all in Xtal3.7'
_computing_molecular_graphics    'ATOMS (Dowty, 2005)'
_computing_publication_material  'BONDLA and CIFIO, both in Xtal3.7'
_computing_structure_refinement  'CRYLSQ in Xtal3.7'
_computing_structure_solution    Xtal3.7
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  Tsukuba
_diffrn_measurement_method       'BL14A four-circle diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6886
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.02
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            35935
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_full        54.99
_diffrn_reflns_theta_max         54.99
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%
;
corrected by Xtal3.7 (Hall <i>et al.</i>,  2003)
;
_diffrn_standards_interval_count '200 reflections'
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    34.937
_exptl_absorpt_correction_T_max  0.5455
_exptl_absorpt_correction_T_min  0.3198
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(ABSORB in Xtal3.7; Hall <i>et al.</i>,  2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.096
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.016
_refine_diff_density_max         3.388
_refine_diff_density_min         -2.681
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.486(11)
_refine_ls_extinction_coef       232E1(5)
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo)+0.1(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.035
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                14382
_reflns_number_total             17021
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            sq3070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     p_-2bc_21
_cod_original_formula_sum        'O7 Ru1 Tb3'
_cod_database_code               2016071
_cod_database_fobs_code          2016071