#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002591.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_4002591 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 11.67670(10) _cell_length_b 11.67670(10) _cell_length_c 7.52470(10) _cell_measurement_temperature 294 _cell_volume 1025.958(18) _diffrn_ambient_temperature 294 _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 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0423 _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 6148 _diffrn_reflns_theta_full 30.01 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 1.74 _exptl_absorpt_coefficient_mu 29.953 _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 7.2641 _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 1.23 _refine_diff_density_min -1.57 _refine_ls_extinction_coef 460(40) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 2.03 _refine_ls_goodness_of_fit_ref 1.79 _refine_ls_number_constraints 0 _refine_ls_number_parameters 68 _refine_ls_number_reflns 932 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0428 _refine_ls_R_factor_gt 0.0311 _refine_ls_shift/su_max 0.0064 _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 0.0585 _refine_ls_wR_factor_ref 0.0610 _reflns_number_gt 682 _reflns_number_total 932 _reflns_threshold_expression I>3\s(I) _cod_data_source_file cm503132e_si_002.cif _cod_data_source_block 23h _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_chemical_formula_sum_orig 'Ba1 Co2 Gd1 O5.389' _cod_database_code 4002591 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 0.3182(2) 0.5 Uani 0.0146(6) 4 1 d Gd1b Gd 0.32773(9) 0.32773(9) 0.5 Uani 0.0098(3) 4 1 d Gd1c Gd 0 0 0.5 Uani 0.0135(4) 1 1 d Ba1a Ba 0 0.33321(6) 0 Uani 0.0077(3) 4 1 d Ba1b Ba 0.33553(4) 0.33553(4) 0 Uani 0.0088(3) 4 1 d Ba1c Ba 0 0 0 Uani 0.0066(4) 1 1 d Co1a Co 0.16728(6) 0.16728(6) 0.25093(14) Uani 0.0074(5) 8 1 d Co1b Co 0.16414(9) 0.5 0.25517(17) Uani 0.0077(5) 8 1 d Co1c Co 0.5 0.5 0.2605(4) Uani 0.0088(7) 2 1 d O1a O 0.1675(6) 0.5 0 Uiso 0.009(2) 4 1 d O1b O 0.1740(5) 0.1740(5) 0 Uiso 0.0089(18) 4 1 d O1c O 0.5 0.5 0 Uiso 0.007(3) 1 1 d O2a O 0 0.5 0.3075(12) Uiso 0.0144(19) 4 1 d O2b O 0 0.1691(5) 0.2725(9) Uiso 0.0177(15) 8 1 d O2c O 0.1669(3) 0.3379(3) 0.2991(7) Uiso 0.0090(10) 16 1 d O2d O 0.3327(5) 0.5 0.3082(8) Uiso 0.0100(13) 8 1 d O3 O 0.1547(7) 0.1547(7) 0.5 Uiso 0.023(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 0.0086(9) 0.0323(12) 0.0030(11) 0 0 0 Gd1b Gd 0.0124(5) 0.0124(5) 0.0044(5) 0.0011(3) 0 0 Gd1c Gd 0.0158(6) 0.0158(6) 0.0090(8) 0 0 0 Ba1a Ba 0.0082(5) 0.0081(5) 0.0067(6) 0 0 0 Ba1b Ba 0.0086(4) 0.0086(4) 0.0093(6) 0.0000(3) 0 0 Ba1c Ba 0.0073(5) 0.0073(5) 0.0052(8) 0 0 0 Co1a Co 0.0088(8) 0.0088(8) 0.0044(11) -0.0004(5) 0.0001(3) 0.0001(3) Co1b Co 0.0097(8) 0.0074(8) 0.0060(11) 0 -0.0001(5) 0 Co1c Co 0.0092(10) 0.0092(10) 0.0081(14) 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 68.6(3) O2a Gd1a O2b . . 101.2(2) O2a Gd1a O2b . 5_556 169.8(2) O2a Gd1a O2c . . 65.13(13) O2a Gd1a O2c . 5_556 105.51(15) O2a Gd1a O2c . 10_556 105.51(15) O2a Gd1a O2c . 14_555 65.13(13) O2a Gd1a O3 . . 126.86(15) O2a Gd1a O3 . 3_555 126.86(15) O2a Gd1a O2b 5_556 . 169.8(2) O2a Gd1a O2b 5_556 5_556 101.2(2) O2a Gd1a O2c 5_556 . 105.51(15) O2a Gd1a O2c 5_556 5_556 65.13(13) O2a Gd1a O2c 5_556 10_556 65.13(13) O2a Gd1a O2c 5_556 14_555 105.51(15) O2a Gd1a O3 5_556 . 126.86(15) O2a Gd1a O3 5_556 3_555 126.86(15) O2b Gd1a O2b . 5_556 89.0(2) O2b Gd1a O2c . . 68.79(13) O2b Gd1a O2c . 5_556 119.61(13) O2b Gd1a O2c . 10_556 119.61(13) O2b Gd1a O2c . 14_555 68.79(13) O2b Gd1a O3 . . 58.81(14) O2b Gd1a O3 . 3_555 58.81(14) O2b Gd1a O2c 5_556 . 119.61(13) O2b Gd1a O2c 5_556 5_556 68.79(13) O2b Gd1a O2c 5_556 10_556 68.79(13) O2b Gd1a O2c 5_556 14_555 119.61(13) O2b Gd1a O3 5_556 . 58.81(14) O2b Gd1a O3 5_556 3_555 58.81(14) O2c Gd1a O2c . 5_556 169.36(16) O2c Gd1a O2c . 10_556 75.23(15) O2c Gd1a O2c . 14_555 103.75(15) O2c Gd1a O3 . . 61.74(15) O2c Gd1a O3 . 3_555 127.46(16) O2c Gd1a O2c 5_556 10_556 103.75(15) O2c Gd1a O2c 5_556 14_555 75.23(15) O2c Gd1a O3 5_556 . 127.46(16) O2c Gd1a O3 5_556 3_555 61.74(15) O2c Gd1a O2c 10_556 14_555 169.36(16) O2c Gd1a O3 10_556 . 61.74(15) O2c Gd1a O3 10_556 3_555 127.46(16) O2c Gd1a O3 14_555 . 127.46(16) O2c Gd1a O3 14_555 3_555 61.74(15) O3 Gd1a O3 . 3_555 86.9(2) O2c Gd1b O2c . 7_556 117.96(14) O2c Gd1b O2c . 10_556 77.57(16) O2c Gd1b O2c . 16_555 71.58(14) O2c Gd1b O2d . . 67.24(16) O2c Gd1b O2d . 3_655 105.41(16) O2c Gd1b O2d . 6_566 110.08(16) O2c Gd1b O2d . 7_556 174.77(16) O2c Gd1b O2c 7_556 10_556 71.58(14) O2c Gd1b O2c 7_556 16_555 77.57(16) O2c Gd1b O2d 7_556 . 174.77(16) O2c Gd1b O2d 7_556 3_655 110.08(16) O2c Gd1b O2d 7_556 6_566 105.41(16) O2c Gd1b O2d 7_556 7_556 67.24(16) O2c Gd1b O2c 10_556 16_555 117.96(14) O2c Gd1b O2d 10_556 . 110.08(16) O2c Gd1b O2d 10_556 3_655 174.77(16) O2c Gd1b O2d 10_556 6_566 67.24(16) O2c Gd1b O2d 10_556 7_556 105.41(16) O2c Gd1b O2d 16_555 . 105.41(16) O2c Gd1b O2d 16_555 3_655 67.24(16) O2c Gd1b O2d 16_555 6_566 174.77(16) O2c Gd1b O2d 16_555 7_556 110.08(16) O2d Gd1b O2d . 3_655 67.82(18) O2d Gd1b O2d . 6_566 71.29(17) O2d Gd1b O2d . 7_556 107.56(18) O2d Gd1b O2d 3_655 6_566 107.56(18) O2d Gd1b O2d 3_655 7_556 71.29(17) O2d Gd1b O2d 6_566 7_556 67.82(18) O2b Gd1c O2b . 2_555 98.2(2) O2b Gd1c O2b . 3_555 64.60(11) O2b Gd1c O2b . 4_555 64.60(11) O2b Gd1c O2b . 5_556 81.8(2) O2b Gd1c O2b . 6_556 180.0(5) O2b Gd1c O2b . 7_556 115.40(11) O2b Gd1c O2b . 8_556 115.40(11) O2b Gd1c O3 . . 57.70(13) O2b Gd1c O3 . 2_555 122.30(13) O2b Gd1c O3 . 3_555 57.70(13) O2b Gd1c O3 . 4_555 122.30(13) O2b Gd1c O2b 2_555 3_555 64.60(11) O2b Gd1c O2b 2_555 4_555 64.60(11) O2b Gd1c O2b 2_555 5_556 180.0(5) O2b Gd1c O2b 2_555 6_556 81.8(2) O2b Gd1c O2b 2_555 7_556 115.40(11) O2b Gd1c O2b 2_555 8_556 115.40(11) O2b Gd1c O3 2_555 . 122.30(13) O2b Gd1c O3 2_555 2_555 57.70(13) O2b Gd1c O3 2_555 3_555 122.30(13) O2b Gd1c O3 2_555 4_555 57.70(13) O2b Gd1c O2b 3_555 4_555 98.2(2) O2b Gd1c O2b 3_555 5_556 115.40(11) O2b Gd1c O2b 3_555 6_556 115.40(11) O2b Gd1c O2b 3_555 7_556 180.0(5) O2b Gd1c O2b 3_555 8_556 81.8(2) O2b Gd1c O3 3_555 . 122.30(13) O2b Gd1c O3 3_555 2_555 57.70(13) O2b Gd1c O3 3_555 3_555 57.70(13) O2b Gd1c O3 3_555 4_555 122.30(13) O2b Gd1c O2b 4_555 5_556 115.40(11) O2b Gd1c O2b 4_555 6_556 115.40(11) O2b Gd1c O2b 4_555 7_556 81.8(2) O2b Gd1c O2b 4_555 8_556 180.0(5) O2b Gd1c O3 4_555 . 57.70(13) O2b Gd1c O3 4_555 2_555 122.30(13) O2b Gd1c O3 4_555 3_555 122.30(13) O2b Gd1c O3 4_555 4_555 57.70(13) O2b Gd1c O2b 5_556 6_556 98.2(2) O2b Gd1c O2b 5_556 7_556 64.60(11) O2b Gd1c O2b 5_556 8_556 64.60(11) O2b Gd1c O3 5_556 . 57.70(13) O2b Gd1c O3 5_556 2_555 122.30(13) O2b Gd1c O3 5_556 3_555 57.70(13) O2b Gd1c O3 5_556 4_555 122.30(13) O2b Gd1c O2b 6_556 7_556 64.60(11) O2b Gd1c O2b 6_556 8_556 64.60(11) O2b Gd1c O3 6_556 . 122.30(13) O2b Gd1c O3 6_556 2_555 57.70(13) O2b Gd1c O3 6_556 3_555 122.30(13) O2b Gd1c O3 6_556 4_555 57.70(13) O2b Gd1c O2b 7_556 8_556 98.2(2) O2b Gd1c O3 7_556 . 57.70(13) O2b Gd1c O3 7_556 2_555 122.30(13) O2b Gd1c O3 7_556 3_555 122.30(13) O2b Gd1c O3 7_556 4_555 57.70(13) O2b Gd1c O3 8_556 . 122.30(13) O2b Gd1c O3 8_556 2_555 57.70(13) O2b Gd1c O3 8_556 3_555 57.70(13) O2b Gd1c O3 8_556 4_555 122.30(13) O3 Gd1c O3 . 2_555 180.0(5) O3 Gd1c O3 . 3_555 90.0(2) O3 Gd1c O3 . 4_555 90.0(2) O3 Gd1c O3 2_555 3_555 90.0(2) O3 Gd1c O3 2_555 4_555 90.0(2) O3 Gd1c O3 3_555 4_555 180.0(5) O1a Ba1a O1a . 2_565 90.23(15) O1a Ba1a O1b . . 87.33(15) O1a Ba1a O1b . 3_555 177.56(15) O1a Ba1a O2a . . 62.97(9) O1a Ba1a O2a . 5_555 62.97(9) O1a Ba1a O2b . . 118.80(10) O1a Ba1a O2b . 5_555 118.80(10) O1a Ba1a O2c . . 61.53(9) O1a Ba1a O2c . 5_555 116.80(10) O1a Ba1a O2c . 10_555 61.53(9) O1a Ba1a O2c . 14_555 116.80(10) O1a Ba1a O1b 2_565 . 177.56(15) O1a Ba1a O1b 2_565 3_555 87.33(15) O1a Ba1a O2a 2_565 . 62.97(9) O1a Ba1a O2a 2_565 5_555 62.97(9) O1a Ba1a O2b 2_565 . 118.80(10) O1a Ba1a O2b 2_565 5_555 118.80(10) O1a Ba1a O2c 2_565 . 116.80(10) O1a Ba1a O2c 2_565 5_555 61.53(9) O1a Ba1a O2c 2_565 10_555 116.80(10) O1a Ba1a O2c 2_565 14_555 61.53(9) O1b Ba1a O1b . 3_555 95.11(16) O1b Ba1a O2a . . 115.76(9) O1b Ba1a O2a . 5_555 115.76(9) O1b Ba1a O2b . . 62.57(10) O1b Ba1a O2b . 5_555 62.57(10) O1b Ba1a O2c . . 61.92(9) O1b Ba1a O2c . 5_555 119.70(9) O1b Ba1a O2c . 10_555 61.92(9) O1b Ba1a O2c . 14_555 119.70(9) O1b Ba1a O2a 3_555 . 115.76(9) O1b Ba1a O2a 3_555 5_555 115.76(9) O1b Ba1a O2b 3_555 . 62.57(10) O1b Ba1a O2b 3_555 5_555 62.57(10) O1b Ba1a O2c 3_555 . 119.70(9) O1b Ba1a O2c 3_555 5_555 61.92(9) O1b Ba1a O2c 3_555 10_555 119.70(9) O1b Ba1a O2c 3_555 14_555 61.92(9) O2a Ba1a O2a . 5_555 99.83(16) O2a Ba1a O2b . . 83.14(17) O2a Ba1a O2b . 5_555 177.03(18) O2a Ba1a O2c . . 53.84(10) O2a Ba1a O2c . 5_555 124.50(10) O2a Ba1a O2c . 10_555 124.50(10) O2a Ba1a O2c . 14_555 53.84(10) O2a Ba1a O2b 5_555 . 177.03(18) O2a Ba1a O2b 5_555 5_555 83.14(17) O2a Ba1a O2c 5_555 . 124.50(10) O2a Ba1a O2c 5_555 5_555 53.84(10) O2a Ba1a O2c 5_555 10_555 53.84(10) O2a Ba1a O2c 5_555 14_555 124.50(10) O2b Ba1a O2b . 5_555 93.89(19) O2b Ba1a O2c . . 57.33(11) O2b Ba1a O2c . 5_555 124.39(11) O2b Ba1a O2c . 10_555 124.39(11) O2b Ba1a O2c . 14_555 57.33(11) O2b Ba1a O2c 5_555 . 124.39(11) O2b Ba1a O2c 5_555 5_555 57.33(11) O2b Ba1a O2c 5_555 10_555 57.33(11) O2b Ba1a O2c 5_555 14_555 124.39(11) O2c Ba1a O2c . 5_555 177.90(10) O2c Ba1a O2c . 10_555 98.19(12) O2c Ba1a O2c . 14_555 81.77(12) O2c Ba1a O2c 5_555 10_555 81.77(12) O2c Ba1a O2c 5_555 14_555 98.19(12) O2c Ba1a O2c 10_555 14_555 177.90(10) O1a Ba1b O1a . 3_655 178.76(15) O1a Ba1b O1b . . 89.38(16) O1a Ba1b O1c . . 90.62(11) O1a Ba1b O2c . . 61.51(9) O1a Ba1b O2c . 7_555 117.85(9) O1a Ba1b O2c . 10_555 61.51(9) O1a Ba1b O2c . 16_555 117.85(9) O1a Ba1b O2d . . 63.00(11) O1a Ba1b O2d . 3_655 117.62(11) O1a Ba1b O2d . 6_565 63.00(11) O1a Ba1b O2d . 7_555 117.62(11) O1a Ba1b O1b 3_655 . 89.38(16) O1a Ba1b O1c 3_655 . 90.62(11) O1a Ba1b O2c 3_655 . 117.85(9) O1a Ba1b O2c 3_655 7_555 61.51(9) O1a Ba1b O2c 3_655 10_555 117.85(9) O1a Ba1b O2c 3_655 16_555 61.51(9) O1a Ba1b O2d 3_655 . 117.62(11) O1a Ba1b O2d 3_655 3_655 63.00(11) O1a Ba1b O2d 3_655 6_565 117.62(11) O1a Ba1b O2d 3_655 7_555 63.00(11) O1b Ba1b O1c . . 180.0(5) O1b Ba1b O2c . . 62.67(10) O1b Ba1b O2c . 7_555 62.67(10) O1b Ba1b O2c . 10_555 62.67(10) O1b Ba1b O2c . 16_555 62.67(10) O1b Ba1b O2d . . 116.31(11) O1b Ba1b O2d . 3_655 116.31(11) O1b Ba1b O2d . 6_565 116.31(11) O1b Ba1b O2d . 7_555 116.31(11) O1c Ba1b O2c . . 117.33(8) O1c Ba1b O2c . 7_555 117.33(8) O1c Ba1b O2c . 10_555 117.33(8) O1c Ba1b O2c . 16_555 117.33(8) O1c Ba1b O2d . . 63.69(10) O1c Ba1b O2d . 3_655 63.69(10) O1c Ba1b O2d . 6_565 63.69(10) O1c Ba1b O2d . 7_555 63.69(10) O2c Ba1b O2c . 7_555 125.34(11) O2c Ba1b O2c . 10_555 97.62(12) O2c Ba1b O2c . 16_555 56.34(11) O2c Ba1b O2d . . 53.65(12) O2c Ba1b O2d . 3_655 80.82(11) O2c Ba1b O2d . 6_565 124.50(12) O2c Ba1b O2d . 7_555 178.44(11) O2c Ba1b O2c 7_555 10_555 56.34(11) O2c Ba1b O2c 7_555 16_555 97.62(12) O2c Ba1b O2d 7_555 . 178.44(11) O2c Ba1b O2d 7_555 3_655 124.50(12) O2c Ba1b O2d 7_555 6_565 80.82(11) O2c Ba1b O2d 7_555 7_555 53.65(12) O2c Ba1b O2c 10_555 16_555 125.34(11) O2c Ba1b O2d 10_555 . 124.50(12) O2c Ba1b O2d 10_555 3_655 178.44(11) O2c Ba1b O2d 10_555 6_565 53.65(12) O2c Ba1b O2d 10_555 7_555 80.82(11) O2c Ba1b O2d 16_555 . 80.82(11) O2c Ba1b O2d 16_555 3_655 53.65(12) O2c Ba1b O2d 16_555 6_565 178.44(11) O2c Ba1b O2d 16_555 7_555 124.50(12) O2d Ba1b O2d . 3_655 54.62(14) O2d Ba1b O2d . 6_565 100.74(11) O2d Ba1b O2d . 7_555 127.39(14) O2d Ba1b O2d 3_655 6_565 127.39(14) O2d Ba1b O2d 3_655 7_555 100.74(11) O2d Ba1b O2d 6_565 7_555 54.62(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 . . 60.63(10) O1b Ba1c O2b . 2_555 119.37(10) O1b Ba1c O2b . 3_555 119.37(10) O1b Ba1c O2b . 4_555 60.63(10) O1b Ba1c O2b . 5_555 60.63(10) O1b Ba1c O2b . 6_555 119.37(10) O1b Ba1c O2b . 7_555 60.63(10) O1b Ba1c O2b . 8_555 119.37(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 . 119.37(10) O1b Ba1c O2b 2_555 2_555 60.63(10) O1b Ba1c O2b 2_555 3_555 60.63(10) O1b Ba1c O2b 2_555 4_555 119.37(10) O1b Ba1c O2b 2_555 5_555 119.37(10) O1b Ba1c O2b 2_555 6_555 60.63(10) O1b Ba1c O2b 2_555 7_555 119.37(10) O1b Ba1c O2b 2_555 8_555 60.63(10) O1b Ba1c O1b 3_555 4_555 180.0(5) O1b Ba1c O2b 3_555 . 60.63(10) O1b Ba1c O2b 3_555 2_555 119.37(10) O1b Ba1c O2b 3_555 3_555 60.63(10) O1b Ba1c O2b 3_555 4_555 119.37(10) O1b Ba1c O2b 3_555 5_555 60.63(10) O1b Ba1c O2b 3_555 6_555 119.37(10) O1b Ba1c O2b 3_555 7_555 119.37(10) O1b Ba1c O2b 3_555 8_555 60.63(10) O1b Ba1c O2b 4_555 . 119.37(10) O1b Ba1c O2b 4_555 2_555 60.63(10) O1b Ba1c O2b 4_555 3_555 119.37(10) O1b Ba1c O2b 4_555 4_555 60.63(10) O1b Ba1c O2b 4_555 5_555 119.37(10) O1b Ba1c O2b 4_555 6_555 60.63(10) O1b Ba1c O2b 4_555 7_555 60.63(10) O1b Ba1c O2b 4_555 8_555 119.37(10) O2b Ba1c O2b . 2_555 87.84(18) O2b Ba1c O2b . 3_555 58.75(11) O2b Ba1c O2b . 4_555 58.75(11) O2b Ba1c O2b . 5_555 92.16(18) O2b Ba1c O2b . 6_555 180.0(5) O2b Ba1c O2b . 7_555 121.25(11) O2b Ba1c O2b . 8_555 121.25(11) O2b Ba1c O2b 2_555 3_555 58.75(11) O2b Ba1c O2b 2_555 4_555 58.75(11) O2b Ba1c O2b 2_555 5_555 180.0(5) O2b Ba1c O2b 2_555 6_555 92.16(18) O2b Ba1c O2b 2_555 7_555 121.25(11) O2b Ba1c O2b 2_555 8_555 121.25(11) O2b Ba1c O2b 3_555 4_555 87.84(18) O2b Ba1c O2b 3_555 5_555 121.25(11) O2b Ba1c O2b 3_555 6_555 121.25(11) O2b Ba1c O2b 3_555 7_555 180.0(5) O2b Ba1c O2b 3_555 8_555 92.16(18) O2b Ba1c O2b 4_555 5_555 121.25(11) O2b Ba1c O2b 4_555 6_555 121.25(11) O2b Ba1c O2b 4_555 7_555 92.16(18) O2b Ba1c O2b 4_555 8_555 180.0(5) O2b Ba1c O2b 5_555 6_555 87.84(18) O2b Ba1c O2b 5_555 7_555 58.75(11) O2b Ba1c O2b 5_555 8_555 58.75(11) O2b Ba1c O2b 6_555 7_555 58.75(11) O2b Ba1c O2b 6_555 8_555 58.75(11) O2b Ba1c O2b 7_555 8_555 87.84(18) O1b Co1a O2b . . 97.1(3) O1b Co1a O2b . 4_555 97.1(3) O1b Co1a O2c . . 97.9(2) O1b Co1a O2c . 16_555 97.9(2) O1b Co1a O3 . . 177.1(3) O2b Co1a O2b . 4_555 90.9(2) O2b Co1a O2c . . 88.4(2) O2b Co1a O2c . 16_555 164.9(3) O2b Co1a O3 . . 80.9(3) O2b Co1a O2c 4_555 . 164.9(3) O2b Co1a O2c 4_555 16_555 88.4(2) O2b Co1a O3 4_555 . 80.9(3) O2c Co1a O2c . 16_555 88.41(15) O2c Co1a O3 . . 84.2(3) O2c Co1a O3 16_555 . 84.2(3) O1a Co1b O2a . . 102.8(3) O1a Co1b O2c . . 99.87(15) O1a Co1b O2c . 13_565 99.87(15) O1a Co1b O2d . . 100.3(3) O2a Co1b O2c . . 88.96(12) O2a Co1b O2c . 13_565 88.96(12) O2a Co1b O2d . . 156.9(3) O2c Co1b O2c . 13_565 160.1(2) O2c Co1b O2d . . 87.10(12) O2c Co1b O2d 13_565 . 87.10(12) O1c Co1c O2d . . 100.4(2) O1c Co1c O2d . 2_665 100.4(2) O1c Co1c O2d . 3_655 100.4(2) O1c Co1c O2d . 4_565 100.4(2) O2d Co1c O2d . 2_665 159.2(3) O2d Co1c O2d . 3_655 88.13(5) O2d Co1c O2d . 4_565 88.13(5) O2d Co1c O2d 2_665 3_655 88.13(5) O2d Co1c O2d 2_665 4_565 88.13(5) O2d Co1c O2d 3_655 4_565 159.2(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Gd1a O2a . 2.570(6) Gd1a O2a 5_556 2.570(6) Gd1a O2b . 2.441(7) Gd1a O2b 5_556 2.441(7) Gd1a O2c . 2.477(4) Gd1a O2c 5_556 2.477(4) Gd1a O2c 10_556 2.477(4) Gd1a O2c 14_555 2.477(4) Gd1a O3 . 2.628(8) Gd1a O3 3_555 2.628(8) Gd1b O2c . 2.414(4) Gd1b O2c 7_556 2.414(4) Gd1b O2c 10_556 2.414(4) Gd1b O2c 16_555 2.414(4) Gd1b O2d . 2.476(4) Gd1b O2d 3_655 2.476(4) Gd1b O2d 6_566 2.476(4) Gd1b O2d 7_556 2.476(4) Gd1c O2b . 2.613(6) Gd1c O2b 2_555 2.613(6) Gd1c O2b 3_555 2.613(6) Gd1c O2b 4_555 2.613(6) Gd1c O2b 5_556 2.613(6) Gd1c O2b 6_556 2.613(6) Gd1c O2b 7_556 2.613(6) Gd1c O2b 8_556 2.613(6) Gd1c O3 . 2.555(8) Gd1c O3 2_555 2.555(8) Gd1c O3 3_555 2.555(8) Gd1c O3 4_555 2.555(8) Ba1a O1a . 2.760(5) Ba1a O1a 2_565 2.760(5) Ba1a O1b . 2.754(5) Ba1a O1b 3_555 2.754(5) Ba1a O2a . 3.025(7) Ba1a O2a 5_555 3.025(7) Ba1a O2b . 2.806(7) Ba1a O2b 5_555 2.806(7) Ba1a O2c . 2.977(4) Ba1a O2c 5_555 2.977(4) Ba1a O2c 10_555 2.977(4) Ba1a O2c 14_555 2.977(4) Ba1b O1a . 2.746(5) Ba1b O1a 3_655 2.746(5) Ba1b O1b . 2.667(5) Ba1b O1c . 2.7160(5) Ba1b O2c . 2.990(5) Ba1b O2c 7_555 2.990(5) Ba1b O2c 10_555 2.990(5) Ba1b O2c 16_555 2.990(5) Ba1b O2d . 3.011(5) Ba1b O2d 3_655 3.011(5) Ba1b O2d 6_565 3.011(5) Ba1b O2d 7_555 3.011(5) Ba1c O1b . 2.874(5) Ba1c O1b 2_555 2.874(5) Ba1c O1b 3_555 2.874(5) Ba1c O1b 4_555 2.874(5) Ba1c O2b . 2.847(7) Ba1c O2b 2_555 2.847(7) Ba1c O2b 3_555 2.847(7) Ba1c O2b 4_555 2.847(7) Ba1c O2b 5_555 2.847(7) Ba1c O2b 6_555 2.847(7) Ba1c O2b 7_555 2.847(7) Ba1c O2b 8_555 2.847(7) Co1a O1b . 1.8915(11) Co1a O2b . 1.9601(9) Co1a O2b 4_555 1.9601(9) Co1a O2c . 2.025(4) Co1a O2c 16_555 2.025(4) Co1a O3 . 1.8855(14) Co1b O1a . 1.9205(13) Co1b O2a . 1.957(2) Co1b O2c . 1.922(4) Co1b O2c 13_565 1.922(4) Co1b O2d . 2.008(6) Co1c O1c . 1.960(3) Co1c O2d . 1.986(6) Co1c O2d 2_665 1.986(6) Co1c O2d 3_655 1.986(6) Co1c O2d 4_565 1.986(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 0.00096(11) 0 0 0 0 0.0060(3) 0 0.0000(2) 0 Gd1b Gd 0.00060(11) 0.00026(6) 0 0.00026(6) 0 0.00016(12) 0.00060(11) 0 0.00016(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 -0.00001(10) 0 0 0.00005(5) 0 -0.00025(9) 0 0 0 0 0.00101(19) 0 -0.00014(12) 0 -0.0007(7) #END Loops that were not found in dictionaries