#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207919
loop_
_publ_author_name
'Nobuo Ishizawa'
'Keishi Hiraga'
'Douglas du Boulay'
'Hisashi Hibino'
'Takashi Ida'
'Shuji Oishi'
_publ_section_title
;
 A non-centrosymmetric polymorph of Gd₃RuO₇
;
_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 et al.,  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       ω
_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>3σ(F)
_cod_data_source_file            wm6116.cif
_cod_data_source_block           I
_cod_database_code               2207919
_cod_database_fobs_code          2207919
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x,1/2+y,1/2-z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Gd1 -.2193(2) .02324(6) -.23773(9) .0041(4) Uani 1.00000
Gd2 -.2309(2) .22229(7) .24574(10) .0056(5) Uani 1.00000
Gd3 -.2819(2) .27495(7) -.25656(10) .0061(4) Uani 1.00000
Gd4 -.2722(2) -.02921(6) .25127(8) .0040(4) Uani 1.00000
Gd5 .0025(2) .38728(4) .00302(12) .0088(3) Uani 1.00000
Gd6 -.0102(2) .36318(4) -.49721(12) .0077(3) Uani 1.00000
Ru1 .00000 .12357(10) -.0059(2) .0030(3) Uani 1.00000
Ru2 -.00151(11) .12258(10) -.4978(2) .0032(3) Uani 1.00000
O1 .0017(12) .0831(7) -.2500(9) .0049(18) Uiso 1.00000
O2 -.0137(12) .1683(8) .2503(10) .006(2) Uiso 1.00000
O3 .1264(10) .2179(8) -.4561(15) .010(2) Uiso 1.00000
O4 -.3654(12) .1036(8) .2371(12) .005(2) Uiso 1.00000
O5 .1282(11) .0338(9) -.5394(15) .011(2) Uiso 1.00000
O6 -.1317(13) .3812(9) -.2358(13) .006(2) Uiso 1.00000
O7 -.1290(9) .2188(7) -.4572(13) .0053(16) Uiso 1.00000
O8 -.1343(13) -.1408(8) .2631(12) .006(2) Uiso 1.00000
O9 -.1265(9) .0297(7) -.5301(13) .0055(16) Uiso 1.00000
O10 -.3704(14) .1319(9) -.2421(13) .007(2) Uiso 1.00000
O11 -.1056(9) .0177(6) .0324(13) .0060(16) Uiso 1.00000
O12 .1052(10) .2343(7) -.0526(14) .013(2) Uiso 1.00000
O13 .1606(10) .0638(7) .0412(14) .016(2) Uiso 1.00000
O14 -.1465(9) .1939(6) -.0529(13) .0111(18) Uiso 1.00000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd -.564 3.904 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
Ru -1.42 .836 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O .008 .006 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ru1 O14 2 2 2 90.3(5) no
O1 Ru1 O11 2 2 2 83.9(4) no
O1 Ru1 O13 2 2 2 91.1(5) no
O1 Ru1 O12 2 2 2 94.9(5) no
O14 Ru1 O11 2 2 2 89.2(4) no
O14 Ru1 O12 2 2 2 89.2(4) no
O14 Ru1 O2 2 2 2 86.3(5) no
O11 Ru1 O13 2 2 2 97.0(4) no
O11 Ru1 O2 2 2 2 94.7(4) no
O13 Ru1 O12 2 2 2 84.6(4) no
O13 Ru1 O2 2 2 2 92.4(5) no
O12 Ru1 O2 2 2 2 86.4(5) no
O9 Ru2 O1 '2 554' '2 554' '2 554' 85.2(5) no
O9 Ru2 O5 '2 554' '2 554' '2 554' 89.8(5) no
O9 Ru2 O2 '2 554' '2 554' 2 94.5(5) no
O9 Ru2 O7 '2 554' '2 554' '2 554' 92.9(4) no
O1 Ru2 O5 '2 554' '2 554' '2 554' 86.2(5) no
O1 Ru2 O3 '2 554' '2 554' '2 554' 93.1(5) no
O1 Ru2 O7 '2 554' '2 554' '2 554' 94.8(5) no
O5 Ru2 O3 '2 554' '2 554' '2 554' 90.6(5) no
O5 Ru2 O2 '2 554' '2 554' 2 97.3(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O10 4 4 2.266(14) y
Gd1 O6 4 '3 565' 2.293(14) y
Gd1 O13 4 2 2.318(11) y
Gd1 O11 4 4 2.334(10) y
Gd1 O9 4 4 2.376(10) y
Gd1 O5 4 '2 554' 2.458(12) y
Gd1 O1 4 4 2.513(13) y
Gd2 O4 '2 655' '2 655' 2.257(13) yes
Gd2 O8 '2 655' '1 665' 2.260(13) yes
Gd2 O3 '2 655' '3 565' 2.303(11) yes
Gd2 O12 '2 655' '3 565' 2.381(11) yes
Gd2 O14 '2 655' '2 655' 2.417(10) yes
Gd2 O2 '2 655' '2 655' 2.444(13) yes
Gd2 O7 '2 655' '2 654' 2.448(10) yes
Gd3 O6 '3 565' '3 565' 2.239(14) yes
Gd3 O10 '3 565' '3 565' 2.305(14) yes
Gd3 O7 '3 565' '3 565' 2.350(10) yes
Gd3 O14 '3 565' '3 565' 2.399(10) yes
Gd3 O3 '3 565' '2 554' 2.426(11) yes
Gd3 O12 '3 565' 2 2.498(11) yes
Gd3 O2 '3 565' 2 2.605(13) yes
Gd4 O4 '2 655' '2 655' 2.190(13) yes
Gd4 O8 '2 655' '2 655' 2.202(13) yes
Gd4 O13 '2 655' 4 2.331(11) yes
Gd4 O5 '2 655' 4 2.378(11) yes
Gd4 O9 '2 655' '2 654' 2.401(10) yes
Gd4 O11 '2 655' '2 655' 2.496(9) yes
Gd4 O1 '2 655' 4 2.533(13) yes
Gd5 O6 . . 2.271(12) yes
Gd5 O8 . 2 2.296(11) yes
Gd5 O10 . 4 2.334(12) yes
Gd5 O4 . '4 554' 2.418(11) yes
Gd5 O9 . '2 554' 2.510(10) yes
Gd5 O12 . . 2.532(11) yes
Gd5 O5 . '2 554' 2.548(12) yes
Gd6 O6 '1 556' '1 556' 2.339(11) yes
Gd6 O10 '1 556' 4 2.343(12) yes
Gd6 O8 '1 556' 2 2.366(11) yes
Gd6 O4 '1 556' 4 2.368(11) yes
Gd6 O7 '1 556' '1 556' 2.487(10) yes
Gd6 O11 '1 556' 2 2.500(9) yes
Gd6 O3 '1 556' '1 556' 2.600(12) yes
Ru1 O1 2 2 1.898(7) yes
Ru1 O14 2 2 1.902(10) yes
Ru1 O11 2 2 1.939(9) yes
Ru1 O13 2 2 1.953(11) yes
Ru1 O12 2 2 2.004(11) yes
Ru1 O2 2 2 2.008(8) yes
Ru2 O9 '2 554' '2 554' 1.919(10) yes
Ru2 O1 '2 554' '2 554' 1.920(7) yes
Ru2 O5 '2 554' '2 554' 1.924(12) yes
Ru2 O3 '2 554' '2 554' 1.977(11) yes
Ru2 O2 '2 554' 2 1.981(8) yes
Ru2 O7 '2 554' '2 554' 1.982(10) yes
