A non-centrosymmetric polymorph of Gd~3~RuO~7~
Nobuo Ishizawa; Keishi Hiraga; Douglas du Boulay; Hisashi Hibino; Takashi Ida; Shuji Oishi; Acta Crystallographica Section E 62 (2006) i13–i16; doi:10.1107/S1600536805040973

data_2207919
_publ_section_title
;
 A non-centrosymmetric polymorph of Gd~3~RuO~7~
;
_journal_coeditor_code           WM6116
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i13
_journal_page_last               i16
_journal_paper_doi               10.1107/S1600536805040973
_journal_volume                  62
_journal_year                    2006
_chemical_formula_structural     'Gd3 Ru1 O7'
_chemical_formula_sum            'Gd3 O7 Ru'
_chemical_formula_weight         684.82
_chemical_name_systematic        'Trigadolinium 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                   10.644(5)
_cell_length_b                   14.685(6)
_cell_length_c                   7.384(3)
_cell_measurement_reflns_used    11591
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     1154.2(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1999)'
_computing_data_reduction
;
Xtal3.7.2 DIFDAT SORTRF and ADDREF (Hall <i>et al.</i>,  2003)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2005)'
_computing_publication_material  'Xtal3.7.2 CIFIO'
_computing_structure_refinement  'Xtal3.7.2 CRYLSQ'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.1
_diffrn_measured_fraction_theta_full 50.
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID image-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .062
_diffrn_reflns_av_sigmaI/netI    .084
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            95408
_diffrn_reflns_theta_full        50.
_diffrn_reflns_theta_max         50.
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.575
_exptl_absorpt_correction_T_max  .1827
_exptl_absorpt_correction_T_min  .0871
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.042
_refine_diff_density_max         17.86
_refine_diff_density_min         -17.043
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       135(7)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.384
_refine_ls_goodness_of_fit_ref   2.706
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .035
_reflns_number_gt                3921
_reflns_number_total             5726
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            wm6116.cif
_cod_data_source_block           I
_cod_database_code               2207919
_cod_database_fobs_code          2207919