#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002593.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4002593 loop_ _publ_author_name 'Ishizawa, Nobuo' 'Asaka, Toru' 'Kudo, Tatsunari' 'Fukuda, Koichiro' 'Yasuhara, Akira' 'Abe, Nobuyuki' 'Arima, Taka-hisa' _publ_section_title ; Structural Evolution of GdBaCo2O5+\d(\d = 7/18) at Elevated Temperatures ; _journal_name_full 'Chemistry of Materials' _journal_page_first 141114094038007 _journal_paper_doi 10.1021/cm503132e _journal_year 2014 _chemical_formula_sum 'Ba Co2 Gd O5.389' _chemical_formula_weight 498.7 _chemical_name_systematic ' ?' _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 123 _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 9 _cell_length_a 11.68320(10) _cell_length_b 11.68320(10) _cell_length_c 7.53520(10) _cell_measurement_temperature 353 _cell_volume 1028.533(18) _diffrn_ambient_temperature 353 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0493 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 6163 _diffrn_reflns_theta_full 30.04 _diffrn_reflns_theta_max 30.04 _diffrn_reflns_theta_min 1.74 _exptl_absorpt_coefficient_mu 29.878 _exptl_absorpt_correction_T_max 0.2118 _exptl_absorpt_correction_T_min 0.1521 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_density_diffrn 7.2459 _exptl_crystal_description sphere _exptl_crystal_F_000 1954 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_size_rad 0.04 _refine_diff_density_max 1.54 _refine_diff_density_min -1.23 _refine_ls_extinction_coef 450(50) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 2.01 _refine_ls_goodness_of_fit_ref 1.76 _refine_ls_number_constraints 0 _refine_ls_number_parameters 68 _refine_ls_number_reflns 936 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0344 _refine_ls_shift/su_max 0.0094 _refine_ls_shift/su_mean 0.0018 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.0660 _reflns_number_gt 668 _reflns_number_total 936 _reflns_threshold_expression I>3\s(I) _cod_data_source_file cm503132e_si_002.cif _cod_data_source_block 80h _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /home/saulius/struct/CIF-dictionaries/IUCr/cif_core.dic dictionary named 'cif_core.dic' version 2.4.5 from 2014-11-21. Automatic conversion script Id: cif_fix_values 3866 2015-08-17 15:13:47Z robertas ; _cod_original_sg_symbol_Hall '-P 4;-2' _cod_original_formula_sum 'Ba1 Co2 Gd1 O5.389' _cod_database_code 4002593 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -y,x,z 4 y,-x,z 5 -x,y,-z 6 x,-y,-z 7 y,x,-z 8 -y,-x,-z 9 -x,-y,-z 10 x,y,-z 11 y,-x,-z 12 -y,x,-z 13 x,-y,z 14 -x,y,z 15 -y,-x,z 16 y,x,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Gd1a Gd 0 0.3188(2) 0.5 Uani 0.0149(6) 4 1 d Gd1b Gd 0.32794(9) 0.32794(9) 0.5 Uani 0.0103(3) 4 1 d Gd1c Gd 0 0 0.5 Uani 0.0146(4) 1 1 d Ba1a Ba 0 0.33340(6) 0 Uani 0.0083(3) 4 1 d Ba1b Ba 0.33543(4) 0.33543(4) 0 Uani 0.0094(3) 4 1 d Ba1c Ba 0 0 0 Uani 0.0075(4) 1 1 d Co1a Co 0.16719(6) 0.16719(6) 0.25122(14) Uani 0.0073(5) 8 1 d Co1b Co 0.16424(9) 0.5 0.25509(18) Uani 0.0082(6) 8 1 d Co1c Co 0.5 0.5 0.2602(4) Uani 0.0087(7) 2 1 d O1a O 0.1681(7) 0.5 0 Uiso 0.011(2) 4 1 d O1b O 0.1738(5) 0.1738(5) 0 Uiso 0.0085(19) 4 1 d O1c O 0.5 0.5 0 Uiso 0.008(3) 1 1 d O2a O 0 0.5 0.3071(12) Uiso 0.014(2) 4 1 d O2b O 0 0.1689(5) 0.2729(9) Uiso 0.0178(16) 8 1 d O2c O 0.1668(3) 0.3380(3) 0.2996(7) Uiso 0.0101(10) 16 1 d O2d O 0.3329(5) 0.5 0.3081(8) Uiso 0.0101(13) 8 1 d O3 O 0.1545(7) 0.1545(7) 0.5 Uiso 0.024(3) 4 0.875 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Gd1a Gd 0.0087(9) 0.0303(12) 0.0058(11) 0 0 0 Gd1b Gd 0.0128(5) 0.0128(5) 0.0052(6) 0.0010(3) 0 0 Gd1c Gd 0.0164(6) 0.0164(6) 0.0108(8) 0 0 0 Ba1a Ba 0.0090(5) 0.0080(5) 0.0079(7) 0 0 0 Ba1b Ba 0.0089(5) 0.0089(5) 0.0104(7) 0.0002(3) 0 0 Ba1c Ba 0.0078(6) 0.0078(6) 0.0067(8) 0 0 0 Co1a Co 0.0080(8) 0.0080(8) 0.0058(12) -0.0003(5) -0.0002(3) -0.0002(3) Co1b Co 0.0094(9) 0.0075(9) 0.0078(12) 0 0.0002(5) 0 Co1c Co 0.0084(10) 0.0084(10) 0.0092(15) 0 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Co 0.3494 0.9721 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Gd -0.1653 3.9035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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_3 _geom_angle O2a Gd1a O2a . 5_556 68.9(2) O2a Gd1a O2b . . 101.2(2) O2a Gd1a O2b . 5_556 170.1(2) O2a Gd1a O2c . . 65.18(13) O2a Gd1a O2c . 5_556 105.70(15) O2a Gd1a O2c . 10_556 105.70(15) O2a Gd1a O2c . 14_555 65.18(13) O2a Gd1a O3 . . 126.91(15) O2a Gd1a O3 . 3_555 126.91(15) O2a Gd1a O2b 5_556 . 170.1(2) O2a Gd1a O2b 5_556 5_556 101.2(2) O2a Gd1a O2c 5_556 . 105.70(15) O2a Gd1a O2c 5_556 5_556 65.18(13) O2a Gd1a O2c 5_556 10_556 65.18(13) O2a Gd1a O2c 5_556 14_555 105.70(15) O2a Gd1a O3 5_556 . 126.91(15) O2a Gd1a O3 5_556 3_555 126.91(15) O2b Gd1a O2b . 5_556 88.7(2) O2b Gd1a O2c . . 68.81(13) O2b Gd1a O2c . 5_556 119.40(13) O2b Gd1a O2c . 10_556 119.40(13) O2b Gd1a O2c . 14_555 68.81(13) O2b Gd1a O3 . . 58.60(14) O2b Gd1a O3 . 3_555 58.60(14) O2b Gd1a O2c 5_556 . 119.40(13) O2b Gd1a O2c 5_556 5_556 68.81(13) O2b Gd1a O2c 5_556 10_556 68.81(13) O2b Gd1a O2c 5_556 14_555 119.40(13) O2b Gd1a O3 5_556 . 58.60(14) O2b Gd1a O3 5_556 3_555 58.60(14) O2c Gd1a O2c . 5_556 169.61(17) O2c Gd1a O2c . 10_556 75.16(16) O2c Gd1a O2c . 14_555 103.87(15) O2c Gd1a O3 . . 61.74(16) O2c Gd1a O3 . 3_555 127.25(16) O2c Gd1a O2c 5_556 10_556 103.87(15) O2c Gd1a O2c 5_556 14_555 75.16(16) O2c Gd1a O3 5_556 . 127.25(16) O2c Gd1a O3 5_556 3_555 61.74(16) O2c Gd1a O2c 10_556 14_555 169.61(17) O2c Gd1a O3 10_556 . 61.74(16) O2c Gd1a O3 10_556 3_555 127.25(16) O2c Gd1a O3 14_555 . 127.25(16) O2c Gd1a O3 14_555 3_555 61.74(16) O3 Gd1a O3 . 3_555 86.5(3) O2c Gd1b O2c . 7_556 117.79(14) O2c Gd1b O2c . 10_556 77.36(16) O2c Gd1b O2c . 16_555 71.65(14) O2c Gd1b O2d . . 67.29(16) O2c Gd1b O2d . 3_655 105.45(16) O2c Gd1b O2d . 6_566 110.10(16) O2c Gd1b O2d . 7_556 174.90(17) O2c Gd1b O2c 7_556 10_556 71.65(14) O2c Gd1b O2c 7_556 16_555 77.36(16) O2c Gd1b O2d 7_556 . 174.90(17) O2c Gd1b O2d 7_556 3_655 110.10(16) O2c Gd1b O2d 7_556 6_566 105.45(16) O2c Gd1b O2d 7_556 7_556 67.29(16) O2c Gd1b O2c 10_556 16_555 117.79(14) O2c Gd1b O2d 10_556 . 110.10(16) O2c Gd1b O2d 10_556 3_655 174.90(17) O2c Gd1b O2d 10_556 6_566 67.29(16) O2c Gd1b O2d 10_556 7_556 105.45(16) O2c Gd1b O2d 16_555 . 105.45(16) O2c Gd1b O2d 16_555 3_655 67.29(16) O2c Gd1b O2d 16_555 6_566 174.90(17) O2c Gd1b O2d 16_555 7_556 110.10(16) O2d Gd1b O2d . 3_655 67.74(18) O2d Gd1b O2d . 6_566 71.44(17) O2d Gd1b O2d . 7_556 107.63(19) O2d Gd1b O2d 3_655 6_566 107.63(19) O2d Gd1b O2d 3_655 7_556 71.44(17) O2d Gd1b O2d 6_566 7_556 67.74(18) O2b Gd1c O2b . 2_555 98.1(2) O2b Gd1c O2b . 3_555 64.58(11) O2b Gd1c O2b . 4_555 64.58(11) O2b Gd1c O2b . 5_556 81.9(2) O2b Gd1c O2b . 6_556 180.0(5) O2b Gd1c O2b . 7_556 115.42(11) O2b Gd1c O2b . 8_556 115.42(11) O2b Gd1c O3 . . 57.71(14) O2b Gd1c O3 . 2_555 122.29(14) O2b Gd1c O3 . 3_555 57.71(14) O2b Gd1c O3 . 4_555 122.29(14) O2b Gd1c O2b 2_555 3_555 64.58(11) O2b Gd1c O2b 2_555 4_555 64.58(11) O2b Gd1c O2b 2_555 5_556 180.0(5) O2b Gd1c O2b 2_555 6_556 81.9(2) O2b Gd1c O2b 2_555 7_556 115.42(11) O2b Gd1c O2b 2_555 8_556 115.42(11) O2b Gd1c O3 2_555 . 122.29(14) O2b Gd1c O3 2_555 2_555 57.71(14) O2b Gd1c O3 2_555 3_555 122.29(14) O2b Gd1c O3 2_555 4_555 57.71(14) O2b Gd1c O2b 3_555 4_555 98.1(2) O2b Gd1c O2b 3_555 5_556 115.42(11) O2b Gd1c O2b 3_555 6_556 115.42(11) O2b Gd1c O2b 3_555 7_556 180.0(5) O2b Gd1c O2b 3_555 8_556 81.9(2) O2b Gd1c O3 3_555 . 122.29(14) O2b Gd1c O3 3_555 2_555 57.71(14) O2b Gd1c O3 3_555 3_555 57.71(14) O2b Gd1c O3 3_555 4_555 122.29(14) O2b Gd1c O2b 4_555 5_556 115.42(11) O2b Gd1c O2b 4_555 6_556 115.42(11) O2b Gd1c O2b 4_555 7_556 81.9(2) O2b Gd1c O2b 4_555 8_556 180.0(5) O2b Gd1c O3 4_555 . 57.71(14) O2b Gd1c O3 4_555 2_555 122.29(14) O2b Gd1c O3 4_555 3_555 122.29(14) O2b Gd1c O3 4_555 4_555 57.71(14) O2b Gd1c O2b 5_556 6_556 98.1(2) O2b Gd1c O2b 5_556 7_556 64.58(11) O2b Gd1c O2b 5_556 8_556 64.58(11) O2b Gd1c O3 5_556 . 57.71(14) O2b Gd1c O3 5_556 2_555 122.29(14) O2b Gd1c O3 5_556 3_555 57.71(14) O2b Gd1c O3 5_556 4_555 122.29(14) O2b Gd1c O2b 6_556 7_556 64.58(11) O2b Gd1c O2b 6_556 8_556 64.58(11) O2b Gd1c O3 6_556 . 122.29(14) O2b Gd1c O3 6_556 2_555 57.71(14) O2b Gd1c O3 6_556 3_555 122.29(14) O2b Gd1c O3 6_556 4_555 57.71(14) O2b Gd1c O2b 7_556 8_556 98.1(2) O2b Gd1c O3 7_556 . 57.71(14) O2b Gd1c O3 7_556 2_555 122.29(14) O2b Gd1c O3 7_556 3_555 122.29(14) O2b Gd1c O3 7_556 4_555 57.71(14) O2b Gd1c O3 8_556 . 122.29(14) O2b Gd1c O3 8_556 2_555 57.71(14) O2b Gd1c O3 8_556 3_555 57.71(14) O2b Gd1c O3 8_556 4_555 122.29(14) O3 Gd1c O3 . 2_555 180.0(5) O3 Gd1c O3 . 3_555 90.0(3) O3 Gd1c O3 . 4_555 90.0(3) O3 Gd1c O3 2_555 3_555 90.0(3) O3 Gd1c O3 2_555 4_555 90.0(3) O3 Gd1c O3 3_555 4_555 180.0(5) O1a Ba1a O1a . 2_565 90.51(16) O1a Ba1a O1b . . 87.30(16) O1a Ba1a O1b . 3_555 177.80(16) O1a Ba1a O2a . . 63.06(9) O1a Ba1a O2a . 5_555 63.06(9) O1a Ba1a O2b . . 118.73(10) O1a Ba1a O2b . 5_555 118.73(10) O1a Ba1a O2c . . 61.53(10) O1a Ba1a O2c . 5_555 116.83(10) O1a Ba1a O2c . 10_555 61.53(10) O1a Ba1a O2c . 14_555 116.83(10) O1a Ba1a O1b 2_565 . 177.80(16) O1a Ba1a O1b 2_565 3_555 87.30(16) O1a Ba1a O2a 2_565 . 63.06(9) O1a Ba1a O2a 2_565 5_555 63.06(9) O1a Ba1a O2b 2_565 . 118.73(10) O1a Ba1a O2b 2_565 5_555 118.73(10) O1a Ba1a O2c 2_565 . 116.83(10) O1a Ba1a O2c 2_565 5_555 61.53(10) O1a Ba1a O2c 2_565 10_555 116.83(10) O1a Ba1a O2c 2_565 14_555 61.53(10) O1b Ba1a O1b . 3_555 94.90(16) O1b Ba1a O2a . . 115.80(9) O1b Ba1a O2a . 5_555 115.80(9) O1b Ba1a O2b . . 62.50(10) O1b Ba1a O2b . 5_555 62.50(10) O1b Ba1a O2c . . 62.02(10) O1b Ba1a O2c . 5_555 119.57(10) O1b Ba1a O2c . 10_555 62.02(10) O1b Ba1a O2c . 14_555 119.57(10) O1b Ba1a O2a 3_555 . 115.80(9) O1b Ba1a O2a 3_555 5_555 115.80(9) O1b Ba1a O2b 3_555 . 62.50(10) O1b Ba1a O2b 3_555 5_555 62.50(10) O1b Ba1a O2c 3_555 . 119.57(10) O1b Ba1a O2c 3_555 5_555 62.02(10) O1b Ba1a O2c 3_555 10_555 119.57(10) O1b Ba1a O2c 3_555 14_555 62.02(10) O2a Ba1a O2a . 5_555 99.87(16) O2a Ba1a O2b . . 83.13(18) O2a Ba1a O2b . 5_555 177.00(18) O2a Ba1a O2c . . 53.79(10) O2a Ba1a O2c . 5_555 124.59(11) O2a Ba1a O2c . 10_555 124.59(11) O2a Ba1a O2c . 14_555 53.79(10) O2a Ba1a O2b 5_555 . 177.00(18) O2a Ba1a O2b 5_555 5_555 83.13(18) O2a Ba1a O2c 5_555 . 124.59(11) O2a Ba1a O2c 5_555 5_555 53.79(10) O2a Ba1a O2c 5_555 10_555 53.79(10) O2a Ba1a O2c 5_555 14_555 124.59(11) O2b Ba1a O2b . 5_555 93.87(19) O2b Ba1a O2c . . 57.27(11) O2b Ba1a O2c . 5_555 124.42(11) O2b Ba1a O2c . 10_555 124.42(11) O2b Ba1a O2c . 14_555 57.27(11) O2b Ba1a O2c 5_555 . 124.42(11) O2b Ba1a O2c 5_555 5_555 57.27(11) O2b Ba1a O2c 5_555 10_555 57.27(11) O2b Ba1a O2c 5_555 14_555 124.42(11) O2c Ba1a O2c . 5_555 177.95(11) O2c Ba1a O2c . 10_555 98.38(12) O2c Ba1a O2c . 14_555 81.59(12) O2c Ba1a O2c 5_555 10_555 81.59(12) O2c Ba1a O2c 5_555 14_555 98.38(12) O2c Ba1a O2c 10_555 14_555 177.95(11) O1a Ba1b O1a . 3_655 179.04(16) O1a Ba1b O1b . . 89.52(16) O1a Ba1b O1c . . 90.48(11) O1a Ba1b O2c . . 61.60(10) O1a Ba1b O2c . 7_555 117.91(10) O1a Ba1b O2c . 10_555 61.60(10) O1a Ba1b O2c . 16_555 117.91(10) O1a Ba1b O2d . . 62.99(11) O1a Ba1b O2d . 3_655 117.49(11) O1a Ba1b O2d . 6_565 62.99(11) O1a Ba1b O2d . 7_555 117.49(11) O1a Ba1b O1b 3_655 . 89.52(16) O1a Ba1b O1c 3_655 . 90.48(11) O1a Ba1b O2c 3_655 . 117.91(10) O1a Ba1b O2c 3_655 7_555 61.60(10) O1a Ba1b O2c 3_655 10_555 117.91(10) O1a Ba1b O2c 3_655 16_555 61.60(10) O1a Ba1b O2d 3_655 . 117.49(11) O1a Ba1b O2d 3_655 3_655 62.99(11) O1a Ba1b O2d 3_655 6_565 117.49(11) O1a Ba1b O2d 3_655 7_555 62.99(11) O1b Ba1b O1c . . 180.0(5) O1b Ba1b O2c . . 62.75(10) O1b Ba1b O2c . 7_555 62.75(10) O1b Ba1b O2c . 10_555 62.75(10) O1b Ba1b O2c . 16_555 62.75(10) O1b Ba1b O2d . . 116.36(11) O1b Ba1b O2d . 3_655 116.36(11) O1b Ba1b O2d . 6_565 116.36(11) O1b Ba1b O2d . 7_555 116.36(11) O1c Ba1b O2c . . 117.25(8) O1c Ba1b O2c . 7_555 117.25(8) O1c Ba1b O2c . 10_555 117.25(8) O1c Ba1b O2c . 16_555 117.25(8) O1c Ba1b O2d . . 63.64(10) O1c Ba1b O2d . 3_655 63.64(10) O1c Ba1b O2d . 6_565 63.64(10) O1c Ba1b O2d . 7_555 63.64(10) O2c Ba1b O2c . 7_555 125.51(11) O2c Ba1b O2c . 10_555 97.79(12) O2c Ba1b O2c . 16_555 56.31(11) O2c Ba1b O2d . . 53.63(12) O2c Ba1b O2d . 3_655 80.74(12) O2c Ba1b O2d . 6_565 124.58(13) O2c Ba1b O2d . 7_555 178.53(12) O2c Ba1b O2c 7_555 10_555 56.31(11) O2c Ba1b O2c 7_555 16_555 97.79(12) O2c Ba1b O2d 7_555 . 178.53(12) O2c Ba1b O2d 7_555 3_655 124.58(13) O2c Ba1b O2d 7_555 6_565 80.74(12) O2c Ba1b O2d 7_555 7_555 53.63(12) O2c Ba1b O2c 10_555 16_555 125.51(11) O2c Ba1b O2d 10_555 . 124.58(13) O2c Ba1b O2d 10_555 3_655 178.53(12) O2c Ba1b O2d 10_555 6_565 53.63(12) O2c Ba1b O2d 10_555 7_555 80.74(12) O2c Ba1b O2d 16_555 . 80.74(12) O2c Ba1b O2d 16_555 3_655 53.63(12) O2c Ba1b O2d 16_555 6_565 178.53(12) O2c Ba1b O2d 16_555 7_555 124.58(13) O2d Ba1b O2d . 3_655 54.51(14) O2d Ba1b O2d . 6_565 100.73(11) O2d Ba1b O2d . 7_555 127.27(14) O2d Ba1b O2d 3_655 6_565 127.27(14) O2d Ba1b O2d 3_655 7_555 100.73(11) O2d Ba1b O2d 6_565 7_555 54.51(14) O1b Ba1c O1b . 2_555 180.0(5) O1b Ba1c O1b . 3_555 90.00(15) O1b Ba1c O1b . 4_555 90.00(15) O1b Ba1c O2b . . 60.69(10) O1b Ba1c O2b . 2_555 119.31(10) O1b Ba1c O2b . 3_555 119.31(10) O1b Ba1c O2b . 4_555 60.69(10) O1b Ba1c O2b . 5_555 60.69(10) O1b Ba1c O2b . 6_555 119.31(10) O1b Ba1c O2b . 7_555 60.69(10) O1b Ba1c O2b . 8_555 119.31(10) O1b Ba1c O1b 2_555 3_555 90.00(15) O1b Ba1c O1b 2_555 4_555 90.00(15) O1b Ba1c O2b 2_555 . 119.31(10) O1b Ba1c O2b 2_555 2_555 60.69(10) O1b Ba1c O2b 2_555 3_555 60.69(10) O1b Ba1c O2b 2_555 4_555 119.31(10) O1b Ba1c O2b 2_555 5_555 119.31(10) O1b Ba1c O2b 2_555 6_555 60.69(10) O1b Ba1c O2b 2_555 7_555 119.31(10) O1b Ba1c O2b 2_555 8_555 60.69(10) O1b Ba1c O1b 3_555 4_555 180.0(5) O1b Ba1c O2b 3_555 . 60.69(10) O1b Ba1c O2b 3_555 2_555 119.31(10) O1b Ba1c O2b 3_555 3_555 60.69(10) O1b Ba1c O2b 3_555 4_555 119.31(10) O1b Ba1c O2b 3_555 5_555 60.69(10) O1b Ba1c O2b 3_555 6_555 119.31(10) O1b Ba1c O2b 3_555 7_555 119.31(10) O1b Ba1c O2b 3_555 8_555 60.69(10) O1b Ba1c O2b 4_555 . 119.31(10) O1b Ba1c O2b 4_555 2_555 60.69(10) O1b Ba1c O2b 4_555 3_555 119.31(10) O1b Ba1c O2b 4_555 4_555 60.69(10) O1b Ba1c O2b 4_555 5_555 119.31(10) O1b Ba1c O2b 4_555 6_555 60.69(10) O1b Ba1c O2b 4_555 7_555 60.69(10) O1b Ba1c O2b 4_555 8_555 119.31(10) O2b Ba1c O2b . 2_555 87.63(19) O2b Ba1c O2b . 3_555 58.62(11) O2b Ba1c O2b . 4_555 58.62(11) O2b Ba1c O2b . 5_555 92.37(19) O2b Ba1c O2b . 6_555 180.0(5) O2b Ba1c O2b . 7_555 121.38(11) O2b Ba1c O2b . 8_555 121.38(11) O2b Ba1c O2b 2_555 3_555 58.62(11) O2b Ba1c O2b 2_555 4_555 58.62(11) O2b Ba1c O2b 2_555 5_555 180.0(5) O2b Ba1c O2b 2_555 6_555 92.37(19) O2b Ba1c O2b 2_555 7_555 121.38(11) O2b Ba1c O2b 2_555 8_555 121.38(11) O2b Ba1c O2b 3_555 4_555 87.63(19) O2b Ba1c O2b 3_555 5_555 121.38(11) O2b Ba1c O2b 3_555 6_555 121.38(11) O2b Ba1c O2b 3_555 7_555 180.0(5) O2b Ba1c O2b 3_555 8_555 92.37(19) O2b Ba1c O2b 4_555 5_555 121.38(11) O2b Ba1c O2b 4_555 6_555 121.38(11) O2b Ba1c O2b 4_555 7_555 92.37(19) O2b Ba1c O2b 4_555 8_555 180.0(5) O2b Ba1c O2b 5_555 6_555 87.63(19) O2b Ba1c O2b 5_555 7_555 58.62(11) O2b Ba1c O2b 5_555 8_555 58.62(11) O2b Ba1c O2b 6_555 7_555 58.62(11) O2b Ba1c O2b 6_555 8_555 58.62(11) O2b Ba1c O2b 7_555 8_555 87.63(19) O1b Co1a O2b . . 97.1(3) O1b Co1a O2b . 4_555 97.1(3) O1b Co1a O2c . . 98.0(2) O1b Co1a O2c . 16_555 98.0(2) O1b Co1a O3 . . 177.0(3) O2b Co1a O2b . 4_555 90.8(3) O2b Co1a O2c . . 88.4(2) O2b Co1a O2c . 16_555 164.8(3) O2b Co1a O3 . . 80.8(3) O2b Co1a O2c 4_555 . 164.8(3) O2b Co1a O2c 4_555 16_555 88.4(2) O2b Co1a O3 4_555 . 80.8(3) O2c Co1a O2c . 16_555 88.38(15) O2c Co1a O3 . . 84.2(3) O2c Co1a O3 16_555 . 84.2(3) O1a Co1b O2a . . 102.9(4) O1a Co1b O2c . . 100.03(16) O1a Co1b O2c . 13_565 100.03(16) O1a Co1b O2d . . 100.1(3) O2a Co1b O2c . . 88.88(13) O2a Co1b O2c . 13_565 88.88(13) O2a Co1b O2d . . 157.0(3) O2c Co1b O2c . 13_565 159.8(2) O2c Co1b O2d . . 87.13(12) O2c Co1b O2d 13_565 . 87.13(12) O1c Co1c O2d . . 100.5(2) O1c Co1c O2d . 2_665 100.5(2) O1c Co1c O2d . 3_655 100.5(2) O1c Co1c O2d . 4_565 100.5(2) O2d Co1c O2d . 2_665 159.1(3) O2d Co1c O2d . 3_655 88.11(5) O2d Co1c O2d . 4_565 88.11(5) O2d Co1c O2d 2_665 3_655 88.11(5) O2d Co1c O2d 2_665 4_565 88.11(5) O2d Co1c O2d 3_655 4_565 159.1(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Gd1a O2a . 2.568(6) Gd1a O2a 5_556 2.568(6) Gd1a O2b . 2.449(7) Gd1a O2b 5_556 2.449(7) Gd1a O2c . 2.476(4) Gd1a O2c 5_556 2.476(4) Gd1a O2c 10_556 2.476(4) Gd1a O2c 14_555 2.476(4) Gd1a O3 . 2.635(8) Gd1a O3 3_555 2.635(8) Gd1b O2c . 2.416(4) Gd1b O2c 7_556 2.416(4) Gd1b O2c 10_556 2.416(4) Gd1b O2c 16_555 2.416(4) Gd1b O2d . 2.477(4) Gd1b O2d 3_655 2.477(4) Gd1b O2d 6_566 2.477(4) Gd1b O2d 7_556 2.477(4) Gd1c O2b . 2.612(7) Gd1c O2b 2_555 2.612(7) Gd1c O2b 3_555 2.612(7) Gd1c O2b 4_555 2.612(7) Gd1c O2b 5_556 2.612(7) Gd1c O2b 6_556 2.612(7) Gd1c O2b 7_556 2.612(7) Gd1c O2b 8_556 2.612(7) Gd1c O3 . 2.553(8) Gd1c O3 2_555 2.553(8) Gd1c O3 3_555 2.553(8) Gd1c O3 4_555 2.553(8) Ba1a O1a . 2.765(5) Ba1a O1a 2_565 2.765(5) Ba1a O1b . 2.757(5) Ba1a O1b 3_555 2.757(5) Ba1a O2a . 3.024(7) Ba1a O2a 5_555 3.024(7) Ba1a O2b . 2.815(7) Ba1a O2b 5_555 2.815(7) Ba1a O2c . 2.983(5) Ba1a O2c 5_555 2.983(5) Ba1a O2c 10_555 2.983(5) Ba1a O2c 14_555 2.983(5) Ba1b O1a . 2.742(5) Ba1b O1a 3_655 2.742(5) Ba1b O1b . 2.670(5) Ba1b O1c . 2.7191(5) Ba1b O2c . 2.997(5) Ba1b O2c 7_555 2.997(5) Ba1b O2c 10_555 2.997(5) Ba1b O2c 16_555 2.997(5) Ba1b O2d . 3.014(5) Ba1b O2d 3_655 3.014(5) Ba1b O2d 6_565 3.014(5) Ba1b O2d 7_555 3.014(5) Ba1c O1b . 2.872(5) Ba1c O1b 2_555 2.872(5) Ba1c O1b 3_555 2.872(5) Ba1c O1b 4_555 2.872(5) Ba1c O2b . 2.850(7) Ba1c O2b 2_555 2.850(7) Ba1c O2b 3_555 2.850(7) Ba1c O2b 4_555 2.850(7) Ba1c O2b 5_555 2.850(7) Ba1c O2b 6_555 2.850(7) Ba1c O2b 7_555 2.850(7) Ba1c O2b 8_555 2.850(7) Co1a O1b . 1.8962(11) Co1a O2b . 1.9602(9) Co1a O2b 4_555 1.9602(9) Co1a O2c . 2.029(4) Co1a O2c 16_555 2.029(4) Co1a O3 . 1.8862(14) Co1b O1a . 1.9227(14) Co1b O2a . 1.958(2) Co1b O2c . 1.923(4) Co1b O2c 13_565 1.923(4) Co1b O2d . 2.011(6) Co1c O1c . 1.961(3) Co1c O2d . 1.985(6) Co1c O2d 2_665 1.985(6) Co1c O2d 3_655 1.985(6) Co1c O2d 4_565 1.985(6) #BEGIN Loops that were not found in dictionaries: loop_ _jana_atom_site_adp_c_label _jana_atom_site_adp_c_type_symbol _jana_atom_site_adp_c_111 _jana_atom_site_adp_c_112 _jana_atom_site_adp_c_113 _jana_atom_site_adp_c_122 _jana_atom_site_adp_c_123 _jana_atom_site_adp_c_133 _jana_atom_site_adp_c_222 _jana_atom_site_adp_c_223 _jana_atom_site_adp_c_233 _jana_atom_site_adp_c_333 Gd1a Gd 0 0.00075(11) 0 0 0 0 0.0053(3) 0 -0.0002(2) 0 Gd1b Gd 0.00051(11) 0.00014(7) 0 0.00014(7) 0 0.00009(13) 0.00051(11) 0 0.00009(13) 0 loop_ _jana_atom_site_adp_d_label _jana_atom_site_adp_d_type_symbol _jana_atom_site_adp_d_1111 _jana_atom_site_adp_d_1112 _jana_atom_site_adp_d_1113 _jana_atom_site_adp_d_1122 _jana_atom_site_adp_d_1123 _jana_atom_site_adp_d_1133 _jana_atom_site_adp_d_1222 _jana_atom_site_adp_d_1223 _jana_atom_site_adp_d_1233 _jana_atom_site_adp_d_1333 _jana_atom_site_adp_d_2222 _jana_atom_site_adp_d_2223 _jana_atom_site_adp_d_2233 _jana_atom_site_adp_d_2333 _jana_atom_site_adp_d_3333 Gd1a Gd -0.00011(10) 0 0 -0.00007(5) 0 -0.00002(9) 0 0 0 0 0.00078(18) 0 -0.00006(13) 0 0.0000(8) #END Loops that were not found in dictionaries