#------------------------------------------------------------------------------ #$Date: 2015-10-07 23:55:33 +0300 (Wed, 07 Oct 2015) $ #$Revision: 160947 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002594.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_4002594 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 11.68660(10) _cell_length_b 11.68660(10) _cell_length_c 7.54390(10) _cell_measurement_temperature 384 _cell_volume 1030.320(18) _diffrn_ambient_temperature 384 _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 0.033 _diffrn_reflns_av_sigmaI/netI 0.0507 _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 6176 _diffrn_reflns_theta_full 30.01 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 1.74 _exptl_absorpt_coefficient_mu 29.826 _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 7.2333 _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 1.33 _refine_diff_density_min -1.31 _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 1.88 _refine_ls_goodness_of_fit_ref 1.65 _refine_ls_number_constraints 0 _refine_ls_number_parameters 68 _refine_ls_number_reflns 935 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0487 _refine_ls_R_factor_gt 0.0329 _refine_ls_shift/su_max 0.0061 _refine_ls_shift/su_mean 0.0008 _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 0.0628 _refine_ls_wR_factor_ref 0.0670 _reflns_number_gt 652 _reflns_number_total 935 _reflns_threshold_expression I>3\s(I) _cod_data_source_file cm503132e_si_002.cif _cod_data_source_block 110h _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_cif_authors_sg_Hall '-P 4;-2' _cod_chemical_formula_sum_orig 'Ba1 Co2 Gd1 O5.389' _cod_database_code 4002594 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 0.31965(19) 0.5 Uani 0.0149(6) 4 1 d Gd1b Gd 0.32844(9) 0.32844(9) 0.5 Uani 0.0109(3) 4 1 d Gd1c Gd 0 0 0.5 Uani 0.0145(4) 1 1 d Ba1a Ba 0 0.33348(6) 0 Uani 0.0089(3) 4 1 d Ba1b Ba 0.33526(4) 0.33526(4) 0 Uani 0.0098(3) 4 1 d Ba1c Ba 0 0 0 Uani 0.0075(4) 1 1 d Co1a Co 0.16723(6) 0.16723(6) 0.25153(14) Uani 0.0073(5) 8 1 d Co1b Co 0.16439(9) 0.5 0.25516(17) Uani 0.0079(6) 8 1 d Co1c Co 0.5 0.5 0.2594(3) Uani 0.0083(7) 2 1 d O1a O 0.1677(6) 0.5 0 Uiso 0.013(2) 4 1 d O1b O 0.1743(5) 0.1743(5) 0 Uiso 0.0108(19) 4 1 d O1c O 0.5 0.5 0 Uiso 0.009(3) 1 1 d O2a O 0 0.5 0.3070(12) Uiso 0.0147(19) 4 1 d O2b O 0 0.1688(5) 0.2748(9) Uiso 0.0185(15) 8 1 d O2c O 0.1673(3) 0.3381(3) 0.2996(7) Uiso 0.0105(10) 16 1 d O2d O 0.3330(5) 0.5 0.3083(8) Uiso 0.0098(13) 8 1 d O3 O 0.1548(7) 0.1548(7) 0.5 Uiso 0.033(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 0.0099(9) 0.0286(11) 0.0061(11) 0 0 0 Gd1b Gd 0.0136(5) 0.0136(5) 0.0056(6) 0.0014(3) 0 0 Gd1c Gd 0.0160(6) 0.0160(6) 0.0115(8) 0 0 0 Ba1a Ba 0.0094(5) 0.0090(5) 0.0084(7) 0 0 0 Ba1b Ba 0.0093(5) 0.0093(5) 0.0108(7) -0.0002(3) 0 0 Ba1c Ba 0.0078(6) 0.0078(6) 0.0070(8) 0 0 0 Co1a Co 0.0083(8) 0.0083(8) 0.0053(11) -0.0003(5) -0.0003(3) -0.0003(3) Co1b Co 0.0088(9) 0.0078(8) 0.0072(12) 0 0.0001(4) 0 Co1c Co 0.0083(10) 0.0083(10) 0.0085(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 69.3(2) O2a Gd1a O2b . . 101.4(2) O2a Gd1a O2b . 5_556 170.7(2) O2a Gd1a O2c . . 65.31(13) O2a Gd1a O2c . 5_556 105.96(15) O2a Gd1a O2c . 10_556 105.96(15) O2a Gd1a O2c . 14_555 65.31(13) O2a Gd1a O3 . . 126.87(15) O2a Gd1a O3 . 3_555 126.87(15) O2a Gd1a O2b 5_556 . 170.7(2) O2a Gd1a O2b 5_556 5_556 101.4(2) O2a Gd1a O2c 5_556 . 105.96(15) O2a Gd1a O2c 5_556 5_556 65.31(13) O2a Gd1a O2c 5_556 10_556 65.31(13) O2a Gd1a O2c 5_556 14_555 105.96(15) O2a Gd1a O3 5_556 . 126.87(15) O2a Gd1a O3 5_556 3_555 126.87(15) O2b Gd1a O2b . 5_556 87.9(2) O2b Gd1a O2c . . 68.87(13) O2b Gd1a O2c . 5_556 119.03(13) O2b Gd1a O2c . 10_556 119.03(13) O2b Gd1a O2c . 14_555 68.87(13) O2b Gd1a O3 . . 58.33(14) O2b Gd1a O3 . 3_555 58.33(14) O2b Gd1a O2c 5_556 . 119.03(13) O2b Gd1a O2c 5_556 5_556 68.87(13) O2b Gd1a O2c 5_556 10_556 68.87(13) O2b Gd1a O2c 5_556 14_555 119.03(13) O2b Gd1a O3 5_556 . 58.33(14) O2b Gd1a O3 5_556 3_555 58.33(14) O2c Gd1a O2c . 5_556 170.05(16) O2c Gd1a O2c . 10_556 75.09(15) O2c Gd1a O2c . 14_555 104.02(15) O2c Gd1a O3 . . 61.57(16) O2c Gd1a O3 . 3_555 127.05(16) O2c Gd1a O2c 5_556 10_556 104.02(15) O2c Gd1a O2c 5_556 14_555 75.09(15) O2c Gd1a O3 5_556 . 127.05(16) O2c Gd1a O3 5_556 3_555 61.57(16) O2c Gd1a O2c 10_556 14_555 170.05(16) O2c Gd1a O3 10_556 . 61.57(16) O2c Gd1a O3 10_556 3_555 127.05(16) O2c Gd1a O3 14_555 . 127.05(16) O2c Gd1a O3 14_555 3_555 61.57(16) O3 Gd1a O3 . 3_555 86.4(3) O2c Gd1b O2c . 7_556 117.63(14) O2c Gd1b O2c . 10_556 77.44(16) O2c Gd1b O2c . 16_555 71.41(14) O2c Gd1b O2d . . 67.24(16) O2c Gd1b O2d . 3_655 105.35(16) O2c Gd1b O2d . 6_566 110.17(16) O2c Gd1b O2d . 7_556 175.10(16) O2c Gd1b O2c 7_556 10_556 71.41(14) O2c Gd1b O2c 7_556 16_555 77.44(16) O2c Gd1b O2d 7_556 . 175.10(16) O2c Gd1b O2d 7_556 3_655 110.17(16) O2c Gd1b O2d 7_556 6_566 105.35(16) O2c Gd1b O2d 7_556 7_556 67.24(16) O2c Gd1b O2c 10_556 16_555 117.63(14) O2c Gd1b O2d 10_556 . 110.17(16) O2c Gd1b O2d 10_556 3_655 175.10(16) O2c Gd1b O2d 10_556 6_566 67.24(16) O2c Gd1b O2d 10_556 7_556 105.35(16) O2c Gd1b O2d 16_555 . 105.35(16) O2c Gd1b O2d 16_555 3_655 67.24(16) O2c Gd1b O2d 16_555 6_566 175.10(16) O2c Gd1b O2d 16_555 7_556 110.17(16) O2d Gd1b O2d . 3_655 67.85(17) O2d Gd1b O2d . 6_566 71.59(17) O2d Gd1b O2d . 7_556 107.89(18) O2d Gd1b O2d 3_655 6_566 107.89(18) O2d Gd1b O2d 3_655 7_556 71.59(17) O2d Gd1b O2d 6_566 7_556 67.85(17) O2b Gd1c O2b . 2_555 98.5(2) O2b Gd1c O2b . 3_555 64.80(11) O2b Gd1c O2b . 4_555 64.80(11) O2b Gd1c O2b . 5_556 81.5(2) O2b Gd1c O2b . 6_556 180.0(5) O2b Gd1c O2b . 7_556 115.20(11) O2b Gd1c O2b . 8_556 115.20(11) O2b Gd1c O3 . . 57.60(14) O2b Gd1c O3 . 2_555 122.40(14) O2b Gd1c O3 . 3_555 57.60(14) O2b Gd1c O3 . 4_555 122.40(14) O2b Gd1c O2b 2_555 3_555 64.80(11) O2b Gd1c O2b 2_555 4_555 64.80(11) O2b Gd1c O2b 2_555 5_556 180.0(5) O2b Gd1c O2b 2_555 6_556 81.5(2) O2b Gd1c O2b 2_555 7_556 115.20(11) O2b Gd1c O2b 2_555 8_556 115.20(11) O2b Gd1c O3 2_555 . 122.40(14) O2b Gd1c O3 2_555 2_555 57.60(14) O2b Gd1c O3 2_555 3_555 122.40(14) O2b Gd1c O3 2_555 4_555 57.60(14) O2b Gd1c O2b 3_555 4_555 98.5(2) O2b Gd1c O2b 3_555 5_556 115.20(11) O2b Gd1c O2b 3_555 6_556 115.20(11) O2b Gd1c O2b 3_555 7_556 180.0(5) O2b Gd1c O2b 3_555 8_556 81.5(2) O2b Gd1c O3 3_555 . 122.40(14) O2b Gd1c O3 3_555 2_555 57.60(14) O2b Gd1c O3 3_555 3_555 57.60(14) O2b Gd1c O3 3_555 4_555 122.40(14) O2b Gd1c O2b 4_555 5_556 115.20(11) O2b Gd1c O2b 4_555 6_556 115.20(11) O2b Gd1c O2b 4_555 7_556 81.5(2) O2b Gd1c O2b 4_555 8_556 180.0(5) O2b Gd1c O3 4_555 . 57.60(14) O2b Gd1c O3 4_555 2_555 122.40(14) O2b Gd1c O3 4_555 3_555 122.40(14) O2b Gd1c O3 4_555 4_555 57.60(14) O2b Gd1c O2b 5_556 6_556 98.5(2) O2b Gd1c O2b 5_556 7_556 64.80(11) O2b Gd1c O2b 5_556 8_556 64.80(11) O2b Gd1c O3 5_556 . 57.60(14) O2b Gd1c O3 5_556 2_555 122.40(14) O2b Gd1c O3 5_556 3_555 57.60(14) O2b Gd1c O3 5_556 4_555 122.40(14) O2b Gd1c O2b 6_556 7_556 64.80(11) O2b Gd1c O2b 6_556 8_556 64.80(11) O2b Gd1c O3 6_556 . 122.40(14) O2b Gd1c O3 6_556 2_555 57.60(14) O2b Gd1c O3 6_556 3_555 122.40(14) O2b Gd1c O3 6_556 4_555 57.60(14) O2b Gd1c O2b 7_556 8_556 98.5(2) O2b Gd1c O3 7_556 . 57.60(14) O2b Gd1c O3 7_556 2_555 122.40(14) O2b Gd1c O3 7_556 3_555 122.40(14) O2b Gd1c O3 7_556 4_555 57.60(14) O2b Gd1c O3 8_556 . 122.40(14) O2b Gd1c O3 8_556 2_555 57.60(14) O2b Gd1c O3 8_556 3_555 57.60(14) O2b Gd1c O3 8_556 4_555 122.40(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 90.42(16) O1a Ba1a O1b . . 87.18(16) O1a Ba1a O1b . 3_555 177.60(16) O1a Ba1a O2a . . 63.05(9) O1a Ba1a O2a . 5_555 63.05(9) O1a Ba1a O2b . . 118.64(10) O1a Ba1a O2b . 5_555 118.64(10) O1a Ba1a O2c . . 61.52(9) O1a Ba1a O2c . 5_555 116.85(10) O1a Ba1a O2c . 10_555 61.52(9) O1a Ba1a O2c . 14_555 116.85(10) O1a Ba1a O1b 2_565 . 177.60(16) O1a Ba1a O1b 2_565 3_555 87.18(16) O1a Ba1a O2a 2_565 . 63.05(9) O1a Ba1a O2a 2_565 5_555 63.05(9) O1a Ba1a O2b 2_565 . 118.64(10) O1a Ba1a O2b 2_565 5_555 118.64(10) O1a Ba1a O2c 2_565 . 116.85(10) O1a Ba1a O2c 2_565 5_555 61.52(9) O1a Ba1a O2c 2_565 10_555 116.85(10) O1a Ba1a O2c 2_565 14_555 61.52(9) O1b Ba1a O1b . 3_555 95.22(16) O1b Ba1a O2a . . 115.70(9) O1b Ba1a O2a . 5_555 115.70(9) O1b Ba1a O2b . . 62.70(10) O1b Ba1a O2b . 5_555 62.70(10) O1b Ba1a O2c . . 61.89(9) O1b Ba1a O2c . 5_555 119.69(9) O1b Ba1a O2c . 10_555 61.89(9) O1b Ba1a O2c . 14_555 119.69(9) O1b Ba1a O2a 3_555 . 115.70(9) O1b Ba1a O2a 3_555 5_555 115.70(9) O1b Ba1a O2b 3_555 . 62.70(10) O1b Ba1a O2b 3_555 5_555 62.70(10) O1b Ba1a O2c 3_555 . 119.69(9) O1b Ba1a O2c 3_555 5_555 61.89(9) O1b Ba1a O2c 3_555 10_555 119.69(9) O1b Ba1a O2c 3_555 14_555 61.89(9) O2a Ba1a O2a . 5_555 99.92(16) O2a Ba1a O2b . . 82.91(17) O2a Ba1a O2b . 5_555 177.17(17) O2a Ba1a O2c . . 53.82(10) O2a Ba1a O2c . 5_555 124.56(10) O2a Ba1a O2c . 10_555 124.56(10) O2a Ba1a O2c . 14_555 53.82(10) O2a Ba1a O2b 5_555 . 177.17(17) O2a Ba1a O2b 5_555 5_555 82.91(17) O2a Ba1a O2c 5_555 . 124.56(10) O2a Ba1a O2c 5_555 5_555 53.82(10) O2a Ba1a O2c 5_555 10_555 53.82(10) O2a Ba1a O2c 5_555 14_555 124.56(10) O2b Ba1a O2b . 5_555 94.26(19) O2b Ba1a O2c . . 57.19(11) O2b Ba1a O2c . 5_555 124.49(11) O2b Ba1a O2c . 10_555 124.49(11) O2b Ba1a O2c . 14_555 57.19(11) O2b Ba1a O2c 5_555 . 124.49(11) O2b Ba1a O2c 5_555 5_555 57.19(11) O2b Ba1a O2c 5_555 10_555 57.19(11) O2b Ba1a O2c 5_555 14_555 124.49(11) O2c Ba1a O2c . 5_555 177.95(10) O2c Ba1a O2c . 10_555 98.24(12) O2c Ba1a O2c . 14_555 81.73(12) O2c Ba1a O2c 5_555 10_555 81.73(12) O2c Ba1a O2c 5_555 14_555 98.24(12) O2c Ba1a O2c 10_555 14_555 177.95(10) O1a Ba1b O1a . 3_655 179.04(16) O1a Ba1b O1b . . 89.52(16) O1a Ba1b O1c . . 90.48(11) O1a Ba1b O2c . . 61.63(9) O1a Ba1b O2c . 7_555 117.87(10) O1a Ba1b O2c . 10_555 61.63(9) O1a Ba1b O2c . 16_555 117.87(10) O1a Ba1b O2d . . 63.04(11) O1a Ba1b O2d . 3_655 117.44(11) O1a Ba1b O2d . 6_565 63.04(11) O1a Ba1b O2d . 7_555 117.44(11) O1a Ba1b O1b 3_655 . 89.52(16) O1a Ba1b O1c 3_655 . 90.48(11) O1a Ba1b O2c 3_655 . 117.87(10) O1a Ba1b O2c 3_655 7_555 61.63(9) O1a Ba1b O2c 3_655 10_555 117.87(10) O1a Ba1b O2c 3_655 16_555 61.63(9) O1a Ba1b O2d 3_655 . 117.44(11) O1a Ba1b O2d 3_655 3_655 63.04(11) O1a Ba1b O2d 3_655 6_565 117.44(11) O1a Ba1b O2d 3_655 7_555 63.04(11) O1b Ba1b O1c . . 180.0(5) O1b Ba1b O2c . . 62.88(10) O1b Ba1b O2c . 7_555 62.88(10) O1b Ba1b O2c . 10_555 62.88(10) O1b Ba1b O2c . 16_555 62.88(10) O1b Ba1b O2d . . 116.40(11) O1b Ba1b O2d . 3_655 116.40(11) O1b Ba1b O2d . 6_565 116.40(11) O1b Ba1b O2d . 7_555 116.40(11) O1c Ba1b O2c . . 117.12(8) O1c Ba1b O2c . 7_555 117.12(8) O1c Ba1b O2c . 10_555 117.12(8) O1c Ba1b O2c . 16_555 117.12(8) O1c Ba1b O2d . . 63.60(9) O1c Ba1b O2d . 3_655 63.60(9) O1c Ba1b O2d . 6_565 63.60(9) O1c Ba1b O2d . 7_555 63.60(9) O2c Ba1b O2c . 7_555 125.76(11) O2c Ba1b O2c . 10_555 98.05(12) O2c Ba1b O2c . 16_555 56.25(11) O2c Ba1b O2d . . 53.54(12) O2c Ba1b O2d . 3_655 80.60(11) O2c Ba1b O2d . 6_565 124.67(12) O2c Ba1b O2d . 7_555 178.64(11) O2c Ba1b O2c 7_555 10_555 56.25(11) O2c Ba1b O2c 7_555 16_555 98.05(12) O2c Ba1b O2d 7_555 . 178.64(11) O2c Ba1b O2d 7_555 3_655 124.67(12) O2c Ba1b O2d 7_555 6_565 80.60(11) O2c Ba1b O2d 7_555 7_555 53.54(12) O2c Ba1b O2c 10_555 16_555 125.76(11) O2c Ba1b O2d 10_555 . 124.67(12) O2c Ba1b O2d 10_555 3_655 178.64(11) O2c Ba1b O2d 10_555 6_565 53.54(12) O2c Ba1b O2d 10_555 7_555 80.60(11) O2c Ba1b O2d 16_555 . 80.60(11) O2c Ba1b O2d 16_555 3_655 53.54(12) O2c Ba1b O2d 16_555 6_565 178.64(11) O2c Ba1b O2d 16_555 7_555 124.67(12) O2d Ba1b O2d . 3_655 54.40(13) O2d Ba1b O2d . 6_565 100.75(11) O2d Ba1b O2d . 7_555 127.19(13) O2d Ba1b O2d 3_655 6_565 127.19(13) O2d Ba1b O2d 3_655 7_555 100.75(11) O2d Ba1b O2d 6_565 7_555 54.40(13) 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 . . 60.83(10) O1b Ba1c O2b . 2_555 119.17(10) O1b Ba1c O2b . 3_555 119.17(10) O1b Ba1c O2b . 4_555 60.83(10) O1b Ba1c O2b . 5_555 60.83(10) O1b Ba1c O2b . 6_555 119.17(10) O1b Ba1c O2b . 7_555 60.83(10) O1b Ba1c O2b . 8_555 119.17(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 . 119.17(10) O1b Ba1c O2b 2_555 2_555 60.83(10) O1b Ba1c O2b 2_555 3_555 60.83(10) O1b Ba1c O2b 2_555 4_555 119.17(10) O1b Ba1c O2b 2_555 5_555 119.17(10) O1b Ba1c O2b 2_555 6_555 60.83(10) O1b Ba1c O2b 2_555 7_555 119.17(10) O1b Ba1c O2b 2_555 8_555 60.83(10) O1b Ba1c O1b 3_555 4_555 180.0(5) O1b Ba1c O2b 3_555 . 60.83(10) O1b Ba1c O2b 3_555 2_555 119.17(10) O1b Ba1c O2b 3_555 3_555 60.83(10) O1b Ba1c O2b 3_555 4_555 119.17(10) O1b Ba1c O2b 3_555 5_555 60.83(10) O1b Ba1c O2b 3_555 6_555 119.17(10) O1b Ba1c O2b 3_555 7_555 119.17(10) O1b Ba1c O2b 3_555 8_555 60.83(10) O1b Ba1c O2b 4_555 . 119.17(10) O1b Ba1c O2b 4_555 2_555 60.83(10) O1b Ba1c O2b 4_555 3_555 119.17(10) O1b Ba1c O2b 4_555 4_555 60.83(10) O1b Ba1c O2b 4_555 5_555 119.17(10) O1b Ba1c O2b 4_555 6_555 60.83(10) O1b Ba1c O2b 4_555 7_555 60.83(10) O1b Ba1c O2b 4_555 8_555 119.17(10) O2b Ba1c O2b . 2_555 87.16(18) O2b Ba1c O2b . 3_555 58.35(11) O2b Ba1c O2b . 4_555 58.35(11) O2b Ba1c O2b . 5_555 92.84(18) O2b Ba1c O2b . 6_555 180.0(5) O2b Ba1c O2b . 7_555 121.65(11) O2b Ba1c O2b . 8_555 121.65(11) O2b Ba1c O2b 2_555 3_555 58.35(11) O2b Ba1c O2b 2_555 4_555 58.35(11) O2b Ba1c O2b 2_555 5_555 180.0(5) O2b Ba1c O2b 2_555 6_555 92.84(18) O2b Ba1c O2b 2_555 7_555 121.65(11) O2b Ba1c O2b 2_555 8_555 121.65(11) O2b Ba1c O2b 3_555 4_555 87.16(18) O2b Ba1c O2b 3_555 5_555 121.65(11) O2b Ba1c O2b 3_555 6_555 121.65(11) O2b Ba1c O2b 3_555 7_555 180.0(5) O2b Ba1c O2b 3_555 8_555 92.84(18) O2b Ba1c O2b 4_555 5_555 121.65(11) O2b Ba1c O2b 4_555 6_555 121.65(11) O2b Ba1c O2b 4_555 7_555 92.84(18) O2b Ba1c O2b 4_555 8_555 180.0(5) O2b Ba1c O2b 5_555 6_555 87.16(18) O2b Ba1c O2b 5_555 7_555 58.35(11) O2b Ba1c O2b 5_555 8_555 58.35(11) O2b Ba1c O2b 6_555 7_555 58.35(11) O2b Ba1c O2b 6_555 8_555 58.35(11) O2b Ba1c O2b 7_555 8_555 87.16(18) O1b Co1a O2b . . 97.6(3) O1b Co1a O2b . 4_555 97.6(3) O1b Co1a O2c . . 97.8(2) O1b Co1a O2c . 16_555 97.8(2) O1b Co1a O3 . . 177.3(3) O2b Co1a O2b . 4_555 90.6(2) O2b Co1a O2c . . 88.6(2) O2b Co1a O2c . 16_555 164.6(3) O2b Co1a O3 . . 80.5(3) O2b Co1a O2c 4_555 . 164.6(3) O2b Co1a O2c 4_555 16_555 88.6(2) O2b Co1a O3 4_555 . 80.5(3) O2c Co1a O2c . 16_555 88.11(15) O2c Co1a O3 . . 84.2(3) O2c Co1a O3 16_555 . 84.2(3) O1a Co1b O2a . . 102.7(3) O1a Co1b O2c . . 100.01(16) O1a Co1b O2c . 13_565 100.01(16) O1a Co1b O2d . . 100.3(3) O2a Co1b O2c . . 89.01(12) O2a Co1b O2c . 13_565 89.01(12) O2a Co1b O2d . . 157.0(3) O2c Co1b O2c . 13_565 159.8(2) O2c Co1b O2d . . 87.01(12) O2c Co1b O2d 13_565 . 87.01(12) O1c Co1c O2d . . 100.69(19) O1c Co1c O2d . 2_665 100.69(19) O1c Co1c O2d . 3_655 100.69(19) O1c Co1c O2d . 4_565 100.69(19) O2d Co1c O2d . 2_665 158.6(3) O2d Co1c O2d . 3_655 88.03(5) O2d Co1c O2d . 4_565 88.03(5) O2d Co1c O2d 2_665 3_655 88.03(5) O2d Co1c O2d 2_665 4_565 88.03(5) O2d Co1c O2d 3_655 4_565 158.6(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Gd1a O2a . 2.562(6) Gd1a O2a 5_556 2.562(6) Gd1a O2b . 2.448(7) Gd1a O2b 5_556 2.448(7) Gd1a O2c . 2.481(4) Gd1a O2c 5_556 2.481(4) Gd1a O2c 10_556 2.481(4) Gd1a O2c 14_555 2.481(4) Gd1a O3 . 2.643(8) Gd1a O3 3_555 2.643(8) Gd1b O2c . 2.417(4) Gd1b O2c 7_556 2.417(4) Gd1b O2c 10_556 2.417(4) Gd1b O2c 16_555 2.417(4) Gd1b O2d . 2.473(4) Gd1b O2d 3_655 2.473(4) Gd1b O2d 6_566 2.473(4) Gd1b O2d 7_556 2.473(4) Gd1c O2b . 2.603(6) Gd1c O2b 2_555 2.603(6) Gd1c O2b 3_555 2.603(6) Gd1c O2b 4_555 2.603(6) Gd1c O2b 5_556 2.603(6) Gd1c O2b 6_556 2.603(6) Gd1c O2b 7_556 2.603(6) Gd1c O2b 8_556 2.603(6) Gd1c O3 . 2.558(8) Gd1c O3 2_555 2.558(8) Gd1c O3 3_555 2.558(8) Gd1c O3 4_555 2.558(8) Ba1a O1a . 2.762(5) Ba1a O1a 2_565 2.762(5) Ba1a O1b . 2.759(5) Ba1a O1b 3_555 2.759(5) Ba1a O2a . 3.025(7) Ba1a O2a 5_555 3.025(7) Ba1a O2b . 2.829(7) Ba1a O2b 5_555 2.829(7) Ba1a O2c . 2.989(5) Ba1a O2c 5_555 2.989(5) Ba1a O2c 10_555 2.989(5) Ba1a O2c 14_555 2.989(5) Ba1b O1a . 2.746(5) Ba1b O1a 3_655 2.746(5) Ba1b O1b . 2.659(5) Ba1b O1c . 2.7228(5) Ba1b O2c . 2.993(5) Ba1b O2c 7_555 2.993(5) Ba1b O2c 10_555 2.993(5) Ba1b O2c 16_555 2.993(5) Ba1b O2d . 3.019(5) Ba1b O2d 3_655 3.019(5) Ba1b O2d 6_565 3.019(5) Ba1b O2d 7_555 3.019(5) Ba1c O1b . 2.881(5) Ba1c O1b 2_555 2.881(5) Ba1c O1b 3_555 2.881(5) Ba1c O1b 4_555 2.881(5) Ba1c O2b . 2.862(7) Ba1c O2b 2_555 2.862(7) Ba1c O2b 3_555 2.862(7) Ba1c O2b 4_555 2.862(7) Ba1c O2b 5_555 2.862(7) Ba1c O2b 6_555 2.862(7) Ba1c O2b 7_555 2.862(7) Ba1c O2b 8_555 2.862(7) Co1a O1b . 1.9012(11) Co1a O2b . 1.9623(9) Co1a O2b 4_555 1.9623(9) Co1a O2c . 2.029(4) Co1a O2c 16_555 2.029(4) Co1a O3 . 1.8857(14) Co1b O1a . 1.9253(13) Co1b O2a . 1.961(2) Co1b O2c . 1.922(4) Co1b O2c 13_565 1.922(4) Co1b O2d . 2.011(6) Co1c O1c . 1.957(3) Co1c O2d . 1.986(5) Co1c O2d 2_665 1.986(5) Co1c O2d 3_655 1.986(5) Co1c O2d 4_565 1.986(5) 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 0.00088(11) 0 0 0 0 0.0040(3) 0 -0.0002(2) 0 Gd1b Gd 0.00073(11) 0.00014(7) 0 0.00014(7) 0 0.00000(12) 0.00073(11) 0 0.00000(12) 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 -0.00008(10) 0 0 -0.00007(5) 0 -0.00005(9) 0 0 0 0 0.00014(16) 0 -0.00001(12) 0 0.0003(7)