#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002597.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_4002597 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 11.68400(10) _cell_length_b 11.68400(10) _cell_length_c 7.53670(10) _cell_measurement_temperature 358 _cell_volume 1028.879(18) _diffrn_ambient_temperature 358 _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 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0553 _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 6161 _diffrn_reflns_theta_full 30.03 _diffrn_reflns_theta_max 30.03 _diffrn_reflns_theta_min 1.74 _exptl_absorpt_coefficient_mu 29.868 _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 7.2434 _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 1.14 _refine_diff_density_min -1.53 _refine_ls_extinction_coef 390(50) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.85 _refine_ls_goodness_of_fit_ref 1.59 _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 0.0492 _refine_ls_R_factor_gt 0.0335 _refine_ls_shift/su_max 0.0066 _refine_ls_shift/su_mean 0.0014 _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 0.0665 _reflns_number_gt 637 _reflns_number_total 936 _reflns_threshold_expression I>3\s(I) _cod_data_source_file cm503132e_si_002.cif _cod_data_source_block 85c _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 4002597 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 0.32040(19) 0.5 Uani 0.0141(6) 4 1 d Gd1b Gd 0.32849(9) 0.32849(9) 0.5 Uani 0.0105(3) 4 1 d Gd1c Gd 0 0 0.5 Uani 0.0137(4) 1 1 d Ba1a Ba 0 0.33337(6) 0 Uani 0.0077(3) 4 1 d Ba1b Ba 0.33524(4) 0.33524(4) 0 Uani 0.0085(3) 4 1 d Ba1c Ba 0 0 0 Uani 0.0068(4) 1 1 d Co1a Co 0.16713(6) 0.16713(6) 0.25185(14) Uani 0.0065(5) 8 1 d Co1b Co 0.16455(9) 0.5 0.25494(18) Uani 0.0071(6) 8 1 d Co1c Co 0.5 0.5 0.2596(4) Uani 0.0076(7) 2 1 d O1a O 0.1680(6) 0.5 0 Uiso 0.010(2) 4 1 d O1b O 0.1734(4) 0.1734(4) 0 Uiso 0.0104(19) 4 1 d O1c O 0.5 0.5 0 Uiso 0.008(3) 1 1 d O2a O 0 0.5 0.3080(12) Uiso 0.0137(19) 4 1 d O2b O 0 0.1684(5) 0.2771(9) Uiso 0.0178(15) 8 1 d O2c O 0.1670(3) 0.3378(3) 0.2995(7) Uiso 0.0090(10) 16 1 d O2d O 0.3326(5) 0.5 0.3080(8) Uiso 0.0096(13) 8 1 d O3 O 0.1545(7) 0.1545(7) 0.5 Uiso 0.032(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 0.0088(9) 0.0297(11) 0.0039(11) 0 0 0 Gd1b Gd 0.0134(5) 0.0134(5) 0.0047(6) 0.0014(3) 0 0 Gd1c Gd 0.0163(6) 0.0163(6) 0.0086(8) 0 0 0 Ba1a Ba 0.0084(5) 0.0073(5) 0.0075(7) 0 0 0 Ba1b Ba 0.0080(5) 0.0080(5) 0.0096(6) 0.0000(3) 0 0 Ba1c Ba 0.0071(6) 0.0071(6) 0.0062(8) 0 0 0 Co1a Co 0.0071(8) 0.0071(8) 0.0053(11) -0.0007(5) 0.0000(3) 0.0000(3) Co1b Co 0.0081(8) 0.0061(8) 0.0069(12) 0 -0.0007(5) 0 Co1c Co 0.0074(10) 0.0074(10) 0.0081(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 69.2(2) O2a Gd1a O2b . . 102.0(2) O2a Gd1a O2b . 5_556 171.2(2) O2a Gd1a O2c . . 65.54(13) O2a Gd1a O2c . 5_556 106.18(14) O2a Gd1a O2c . 10_556 106.18(14) O2a Gd1a O2c . 14_555 65.54(13) O2a Gd1a O3 . . 127.04(15) O2a Gd1a O3 . 3_555 127.04(15) O2a Gd1a O2b 5_556 . 171.2(2) O2a Gd1a O2b 5_556 5_556 102.0(2) O2a Gd1a O2c 5_556 . 106.18(14) O2a Gd1a O2c 5_556 5_556 65.54(13) O2a Gd1a O2c 5_556 10_556 65.54(13) O2a Gd1a O2c 5_556 14_555 106.18(14) O2a Gd1a O3 5_556 . 127.04(15) O2a Gd1a O3 5_556 3_555 127.04(15) O2b Gd1a O2b . 5_556 86.8(2) O2b Gd1a O2c . . 68.93(13) O2b Gd1a O2c . 5_556 118.62(13) O2b Gd1a O2c . 10_556 118.62(13) O2b Gd1a O2c . 14_555 68.93(13) O2b Gd1a O3 . . 57.88(14) O2b Gd1a O3 . 3_555 57.88(14) O2b Gd1a O2c 5_556 . 118.62(13) O2b Gd1a O2c 5_556 5_556 68.93(13) O2b Gd1a O2c 5_556 10_556 68.93(13) O2b Gd1a O2c 5_556 14_555 118.62(13) O2b Gd1a O3 5_556 . 57.88(14) O2b Gd1a O3 5_556 3_555 57.88(14) O2c Gd1a O2c . 5_556 170.57(15) O2c Gd1a O2c . 10_556 75.21(15) O2c Gd1a O2c . 14_555 103.99(15) O2c Gd1a O3 . . 61.51(16) O2c Gd1a O3 . 3_555 126.68(16) O2c Gd1a O2c 5_556 10_556 103.99(15) O2c Gd1a O2c 5_556 14_555 75.21(15) O2c Gd1a O3 5_556 . 126.68(16) O2c Gd1a O3 5_556 3_555 61.51(16) O2c Gd1a O2c 10_556 14_555 170.57(15) O2c Gd1a O3 10_556 . 61.51(16) O2c Gd1a O3 10_556 3_555 126.68(16) O2c Gd1a O3 14_555 . 126.68(16) O2c Gd1a O3 14_555 3_555 61.51(16) O3 Gd1a O3 . 3_555 86.0(3) O2c Gd1b O2c . 7_556 117.41(13) O2c Gd1b O2c . 10_556 77.29(15) O2c Gd1b O2c . 16_555 71.36(13) O2c Gd1b O2d . . 67.23(16) O2c Gd1b O2d . 3_655 105.40(16) O2c Gd1b O2d . 6_566 110.13(16) O2c Gd1b O2d . 7_556 175.33(16) O2c Gd1b O2c 7_556 10_556 71.36(13) O2c Gd1b O2c 7_556 16_555 77.29(15) O2c Gd1b O2d 7_556 . 175.33(16) O2c Gd1b O2d 7_556 3_655 110.13(16) O2c Gd1b O2d 7_556 6_566 105.40(16) O2c Gd1b O2d 7_556 7_556 67.23(16) O2c Gd1b O2c 10_556 16_555 117.41(13) O2c Gd1b O2d 10_556 . 110.13(16) O2c Gd1b O2d 10_556 3_655 175.33(16) O2c Gd1b O2d 10_556 6_566 67.23(16) O2c Gd1b O2d 10_556 7_556 105.40(16) O2c Gd1b O2d 16_555 . 105.40(16) O2c Gd1b O2d 16_555 3_655 67.23(16) O2c Gd1b O2d 16_555 6_566 175.33(16) O2c Gd1b O2d 16_555 7_556 110.13(16) O2d Gd1b O2d . 3_655 68.04(18) O2d Gd1b O2d . 6_566 71.65(17) O2d Gd1b O2d . 7_556 108.14(18) O2d Gd1b O2d 3_655 6_566 108.14(18) O2d Gd1b O2d 3_655 7_556 71.65(17) O2d Gd1b O2d 6_566 7_556 68.04(18) O2b Gd1c O2b . 2_555 99.0(2) O2b Gd1c O2b . 3_555 65.06(11) O2b Gd1c O2b . 4_555 65.06(11) O2b Gd1c O2b . 5_556 81.0(2) O2b Gd1c O2b . 6_556 180.0(5) O2b Gd1c O2b . 7_556 114.94(11) O2b Gd1c O2b . 8_556 114.94(11) O2b Gd1c O3 . . 57.47(14) O2b Gd1c O3 . 2_555 122.53(14) O2b Gd1c O3 . 3_555 57.47(14) O2b Gd1c O3 . 4_555 122.53(14) O2b Gd1c O2b 2_555 3_555 65.06(11) O2b Gd1c O2b 2_555 4_555 65.06(11) O2b Gd1c O2b 2_555 5_556 180.0(5) O2b Gd1c O2b 2_555 6_556 81.0(2) O2b Gd1c O2b 2_555 7_556 114.94(11) O2b Gd1c O2b 2_555 8_556 114.94(11) O2b Gd1c O3 2_555 . 122.53(14) O2b Gd1c O3 2_555 2_555 57.47(14) O2b Gd1c O3 2_555 3_555 122.53(14) O2b Gd1c O3 2_555 4_555 57.47(14) O2b Gd1c O2b 3_555 4_555 99.0(2) O2b Gd1c O2b 3_555 5_556 114.94(11) O2b Gd1c O2b 3_555 6_556 114.94(11) O2b Gd1c O2b 3_555 7_556 180.0(5) O2b Gd1c O2b 3_555 8_556 81.0(2) O2b Gd1c O3 3_555 . 122.53(14) O2b Gd1c O3 3_555 2_555 57.47(14) O2b Gd1c O3 3_555 3_555 57.47(14) O2b Gd1c O3 3_555 4_555 122.53(14) O2b Gd1c O2b 4_555 5_556 114.94(11) O2b Gd1c O2b 4_555 6_556 114.94(11) O2b Gd1c O2b 4_555 7_556 81.0(2) O2b Gd1c O2b 4_555 8_556 180.0(5) O2b Gd1c O3 4_555 . 57.47(14) O2b Gd1c O3 4_555 2_555 122.53(14) O2b Gd1c O3 4_555 3_555 122.53(14) O2b Gd1c O3 4_555 4_555 57.47(14) O2b Gd1c O2b 5_556 6_556 99.0(2) O2b Gd1c O2b 5_556 7_556 65.06(11) O2b Gd1c O2b 5_556 8_556 65.06(11) O2b Gd1c O3 5_556 . 57.47(14) O2b Gd1c O3 5_556 2_555 122.53(14) O2b Gd1c O3 5_556 3_555 57.47(14) O2b Gd1c O3 5_556 4_555 122.53(14) O2b Gd1c O2b 6_556 7_556 65.06(11) O2b Gd1c O2b 6_556 8_556 65.06(11) O2b Gd1c O3 6_556 . 122.53(14) O2b Gd1c O3 6_556 2_555 57.47(14) O2b Gd1c O3 6_556 3_555 122.53(14) O2b Gd1c O3 6_556 4_555 57.47(14) O2b Gd1c O2b 7_556 8_556 99.0(2) O2b Gd1c O3 7_556 . 57.47(14) O2b Gd1c O3 7_556 2_555 122.53(14) O2b Gd1c O3 7_556 3_555 122.53(14) O2b Gd1c O3 7_556 4_555 57.47(14) O2b Gd1c O3 8_556 . 122.53(14) O2b Gd1c O3 8_556 2_555 57.47(14) O2b Gd1c O3 8_556 3_555 57.47(14) O2b Gd1c O3 8_556 4_555 122.53(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 90.48(15) O1a Ba1a O1b . . 87.44(15) O1a Ba1a O1b . 3_555 177.92(15) O1a Ba1a O2a . . 63.10(9) O1a Ba1a O2a . 5_555 63.10(9) O1a Ba1a O2b . . 118.53(10) O1a Ba1a O2b . 5_555 118.53(10) O1a Ba1a O2c . . 61.54(9) O1a Ba1a O2c . 5_555 116.87(9) O1a Ba1a O2c . 10_555 61.54(9) O1a Ba1a O2c . 14_555 116.87(9) O1a Ba1a O1b 2_565 . 177.92(15) O1a Ba1a O1b 2_565 3_555 87.44(15) O1a Ba1a O2a 2_565 . 63.10(9) O1a Ba1a O2a 2_565 5_555 63.10(9) O1a Ba1a O2b 2_565 . 118.53(10) O1a Ba1a O2b 2_565 5_555 118.53(10) O1a Ba1a O2c 2_565 . 116.87(9) O1a Ba1a O2c 2_565 5_555 61.54(9) O1a Ba1a O2c 2_565 10_555 116.87(9) O1a Ba1a O2c 2_565 14_555 61.54(9) O1b Ba1a O1b . 3_555 94.64(16) O1b Ba1a O2a . . 115.82(9) O1b Ba1a O2a . 5_555 115.82(9) O1b Ba1a O2b . . 62.63(10) O1b Ba1a O2b . 5_555 62.63(10) O1b Ba1a O2c . . 62.04(9) O1b Ba1a O2c . 5_555 119.51(9) O1b Ba1a O2c . 10_555 62.04(9) O1b Ba1a O2c . 14_555 119.51(9) O1b Ba1a O2a 3_555 . 115.82(9) O1b Ba1a O2a 3_555 5_555 115.82(9) O1b Ba1a O2b 3_555 . 62.63(10) O1b Ba1a O2b 3_555 5_555 62.63(10) O1b Ba1a O2c 3_555 . 119.51(9) O1b Ba1a O2c 3_555 5_555 62.04(9) O1b Ba1a O2c 3_555 10_555 119.51(9) O1b Ba1a O2c 3_555 14_555 62.04(9) O2a Ba1a O2a . 5_555 100.03(16) O2a Ba1a O2b . . 82.69(17) O2a Ba1a O2b . 5_555 177.28(17) O2a Ba1a O2c . . 53.79(10) O2a Ba1a O2c . 5_555 124.64(10) O2a Ba1a O2c . 10_555 124.64(10) O2a Ba1a O2c . 14_555 53.79(10) O2a Ba1a O2b 5_555 . 177.28(17) O2a Ba1a O2b 5_555 5_555 82.69(17) O2a Ba1a O2c 5_555 . 124.64(10) 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_555 124.64(10) O2b Ba1a O2b . 5_555 94.59(19) O2b Ba1a O2c . . 57.04(11) O2b Ba1a O2c . 5_555 124.59(11) O2b Ba1a O2c . 10_555 124.59(11) O2b Ba1a O2c . 14_555 57.04(11) O2b Ba1a O2c 5_555 . 124.59(11) O2b Ba1a O2c 5_555 5_555 57.04(11) O2b Ba1a O2c 5_555 10_555 57.04(11) O2b Ba1a O2c 5_555 14_555 124.59(11) O2c Ba1a O2c . 5_555 178.00(10) O2c Ba1a O2c . 10_555 98.29(11) O2c Ba1a O2c . 14_555 81.67(11) O2c Ba1a O2c 5_555 10_555 81.67(11) O2c Ba1a O2c 5_555 14_555 98.29(11) O2c Ba1a O2c 10_555 14_555 178.00(10) O1a Ba1b O1a . 3_655 179.15(15) O1a Ba1b O1b . . 89.58(16) O1a Ba1b O1c . . 90.42(11) O1a Ba1b O2c . . 61.65(9) O1a Ba1b O2c . 7_555 117.91(9) O1a Ba1b O2c . 10_555 61.65(9) O1a Ba1b O2c . 16_555 117.91(9) O1a Ba1b O2d . . 62.91(11) O1a Ba1b O2d . 3_655 117.51(11) O1a Ba1b O2d . 6_565 62.91(11) O1a Ba1b O2d . 7_555 117.51(11) O1a Ba1b O1b 3_655 . 89.58(16) O1a Ba1b O1c 3_655 . 90.42(11) O1a Ba1b O2c 3_655 . 117.91(9) O1a Ba1b O2c 3_655 7_555 61.65(9) O1a Ba1b O2c 3_655 10_555 117.91(9) O1a Ba1b O2c 3_655 16_555 61.65(9) O1a Ba1b O2d 3_655 . 117.51(11) O1a Ba1b O2d 3_655 3_655 62.91(11) O1a Ba1b O2d 3_655 6_565 117.51(11) O1a Ba1b O2d 3_655 7_555 62.91(11) O1b Ba1b O1c . . 180.0(5) O1b Ba1b O2c . . 62.79(10) O1b Ba1b O2c . 7_555 62.79(10) O1b Ba1b O2c . 10_555 62.79(10) O1b Ba1b O2c . 16_555 62.79(10) O1b Ba1b O2d . . 116.37(11) O1b Ba1b O2d . 3_655 116.37(11) O1b Ba1b O2d . 6_565 116.37(11) O1b Ba1b O2d . 7_555 116.37(11) O1c Ba1b O2c . . 117.21(7) O1c Ba1b O2c . 7_555 117.21(7) O1c Ba1b O2c . 10_555 117.21(7) O1c Ba1b O2c . 16_555 117.21(7) O1c Ba1b O2d . . 63.63(10) O1c Ba1b O2d . 3_655 63.63(10) O1c Ba1b O2d . 6_565 63.63(10) O1c Ba1b O2d . 7_555 63.63(10) O2c Ba1b O2c . 7_555 125.59(11) O2c Ba1b O2c . 10_555 97.90(12) O2c Ba1b O2c . 16_555 56.26(10) O2c Ba1b O2d . . 53.58(12) O2c Ba1b O2d . 3_655 80.73(11) O2c Ba1b O2d . 6_565 124.56(12) O2c Ba1b O2d . 7_555 178.62(11) O2c Ba1b O2c 7_555 10_555 56.26(10) O2c Ba1b O2c 7_555 16_555 97.90(12) O2c Ba1b O2d 7_555 . 178.62(11) O2c Ba1b O2d 7_555 3_655 124.56(12) O2c Ba1b O2d 7_555 6_565 80.73(11) O2c Ba1b O2d 7_555 7_555 53.58(12) O2c Ba1b O2c 10_555 16_555 125.59(11) O2c Ba1b O2d 10_555 . 124.56(12) O2c Ba1b O2d 10_555 3_655 178.62(11) O2c Ba1b O2d 10_555 6_565 53.58(12) O2c Ba1b O2d 10_555 7_555 80.73(11) O2c Ba1b O2d 16_555 . 80.73(11) O2c Ba1b O2d 16_555 3_655 53.58(12) O2c Ba1b O2d 16_555 6_565 178.62(11) O2c Ba1b O2d 16_555 7_555 124.56(12) O2d Ba1b O2d . 3_655 54.60(14) O2d Ba1b O2d . 6_565 100.65(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_555 100.65(11) O2d Ba1b O2d 6_565 7_555 54.60(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 . . 61.00(10) O1b Ba1c O2b . 2_555 119.00(10) O1b Ba1c O2b . 3_555 119.00(10) O1b Ba1c O2b . 4_555 61.00(10) O1b Ba1c O2b . 5_555 61.00(10) O1b Ba1c O2b . 6_555 119.00(10) O1b Ba1c O2b . 7_555 61.00(10) O1b Ba1c O2b . 8_555 119.00(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 . 119.00(10) O1b Ba1c O2b 2_555 2_555 61.00(10) O1b Ba1c O2b 2_555 3_555 61.00(10) O1b Ba1c O2b 2_555 4_555 119.00(10) O1b Ba1c O2b 2_555 5_555 119.00(10) O1b Ba1c O2b 2_555 6_555 61.00(10) O1b Ba1c O2b 2_555 7_555 119.00(10) O1b Ba1c O2b 2_555 8_555 61.00(10) O1b Ba1c O1b 3_555 4_555 180.0(5) O1b Ba1c O2b 3_555 . 61.00(10) O1b Ba1c O2b 3_555 2_555 119.00(10) O1b Ba1c O2b 3_555 3_555 61.00(10) O1b Ba1c O2b 3_555 4_555 119.00(10) O1b Ba1c O2b 3_555 5_555 61.00(10) O1b Ba1c O2b 3_555 6_555 119.00(10) O1b Ba1c O2b 3_555 7_555 119.00(10) O1b Ba1c O2b 3_555 8_555 61.00(10) O1b Ba1c O2b 4_555 . 119.00(10) O1b Ba1c O2b 4_555 2_555 61.00(10) O1b Ba1c O2b 4_555 3_555 119.00(10) O1b Ba1c O2b 4_555 4_555 61.00(10) O1b Ba1c O2b 4_555 5_555 119.00(10) O1b Ba1c O2b 4_555 6_555 61.00(10) O1b Ba1c O2b 4_555 7_555 61.00(10) O1b Ba1c O2b 4_555 8_555 119.00(10) O2b Ba1c O2b . 2_555 86.56(18) O2b Ba1c O2b . 3_555 58.00(11) O2b Ba1c O2b . 4_555 58.00(11) O2b Ba1c O2b . 5_555 93.44(18) O2b Ba1c O2b . 6_555 180.0(5) O2b Ba1c O2b . 7_555 122.00(11) O2b Ba1c O2b . 8_555 122.00(11) O2b Ba1c O2b 2_555 3_555 58.00(11) O2b Ba1c O2b 2_555 4_555 58.00(11) O2b Ba1c O2b 2_555 5_555 180.0(5) O2b Ba1c O2b 2_555 6_555 93.44(18) O2b Ba1c O2b 2_555 7_555 122.00(11) O2b Ba1c O2b 2_555 8_555 122.00(11) O2b Ba1c O2b 3_555 4_555 86.56(18) O2b Ba1c O2b 3_555 5_555 122.00(11) O2b Ba1c O2b 3_555 6_555 122.00(11) O2b Ba1c O2b 3_555 7_555 180.0(5) O2b Ba1c O2b 3_555 8_555 93.44(18) O2b Ba1c O2b 4_555 5_555 122.00(11) O2b Ba1c O2b 4_555 6_555 122.00(11) O2b Ba1c O2b 4_555 7_555 93.44(18) O2b Ba1c O2b 4_555 8_555 180.0(5) O2b Ba1c O2b 5_555 6_555 86.56(18) O2b Ba1c O2b 5_555 7_555 58.00(11) O2b Ba1c O2b 5_555 8_555 58.00(11) O2b Ba1c O2b 6_555 7_555 58.00(11) O2b Ba1c O2b 6_555 8_555 58.00(11) O2b Ba1c O2b 7_555 8_555 86.56(18) O1b Co1a O2b . . 97.8(3) O1b Co1a O2b . 4_555 97.8(3) O1b Co1a O2c . . 98.0(2) O1b Co1a O2c . 16_555 98.0(2) O1b Co1a O3 . . 176.8(3) O2b Co1a O2b . 4_555 90.3(2) O2b Co1a O2c . . 88.6(2) O2b Co1a O2c . 16_555 164.2(3) O2b Co1a O3 . . 80.0(3) O2b Co1a O2c 4_555 . 164.2(3) O2b Co1a O2c 4_555 16_555 88.6(2) O2b Co1a O3 4_555 . 80.0(3) O2c Co1a O2c . 16_555 88.28(15) O2c Co1a O3 . . 84.3(3) O2c Co1a O3 16_555 . 84.3(3) O1a Co1b O2a . . 103.0(3) O1a Co1b O2c . . 100.03(15) O1a Co1b O2c . 13_565 100.03(15) O1a Co1b O2d . . 100.3(3) O2a Co1b O2c . . 88.80(12) O2a Co1b O2c . 13_565 88.80(12) O2a Co1b O2d . . 156.7(3) O2c Co1b O2c . 13_565 159.8(2) O2c Co1b O2d . . 87.17(12) O2c Co1b O2d 13_565 . 87.17(12) O1c Co1c O2d . . 100.56(19) O1c Co1c O2d . 2_665 100.56(19) O1c Co1c O2d . 3_655 100.56(19) O1c Co1c O2d . 4_565 100.56(19) O2d Co1c O2d . 2_665 158.9(3) O2d Co1c O2d . 3_655 88.07(5) O2d Co1c O2d . 4_565 88.07(5) O2d Co1c O2d 2_665 3_655 88.07(5) O2d Co1c O2d 2_665 4_565 88.07(5) O2d Co1c O2d 3_655 4_565 158.9(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Gd1a O2a . 2.549(5) Gd1a O2a 5_556 2.549(5) Gd1a O2b . 2.445(7) Gd1a O2b 5_556 2.445(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 . 2.649(8) Gd1a O3 3_555 2.649(8) Gd1b O2c . 2.420(4) Gd1b O2c 7_556 2.420(4) Gd1b O2c 10_556 2.420(4) Gd1b O2c 16_555 2.420(4) Gd1b O2d . 2.472(4) Gd1b O2d 3_655 2.472(4) Gd1b O2d 6_566 2.472(4) Gd1b O2d 7_556 2.472(4) Gd1c O2b . 2.587(6) Gd1c O2b 2_555 2.587(6) Gd1c O2b 3_555 2.587(6) Gd1c O2b 4_555 2.587(6) Gd1c O2b 5_556 2.587(6) Gd1c O2b 6_556 2.587(6) Gd1c O2b 7_556 2.587(6) Gd1c O2b 8_556 2.587(6) Gd1c O3 . 2.554(8) Gd1c O3 2_555 2.554(8) Gd1c O3 3_555 2.554(8) Gd1c O3 4_555 2.554(8) Ba1a O1a . 2.765(5) Ba1a O1a 2_565 2.765(5) Ba1a O1b . 2.756(5) Ba1a O1b 3_555 2.756(5) Ba1a O2a . 3.030(7) Ba1a O2a 5_555 3.030(7) Ba1a O2b . 2.843(7) Ba1a O2b 5_555 2.843(7) Ba1a O2c . 2.984(4) Ba1a O2c 5_555 2.984(4) Ba1a O2c 10_555 2.984(4) Ba1a O2c 14_555 2.984(4) Ba1b O1a . 2.743(5) Ba1b O1a 3_655 2.743(5) Ba1b O1b . 2.673(5) Ba1b O1c . 2.7225(5) Ba1b O2c . 2.993(4) Ba1b O2c 7_555 2.993(4) Ba1b O2c 10_555 2.993(4) Ba1b O2c 16_555 2.993(4) Ba1b O2d . 3.016(5) Ba1b O2d 3_655 3.016(5) Ba1b O2d 6_565 3.016(5) Ba1b O2d 7_555 3.016(5) Ba1c O1b . 2.866(5) Ba1c O1b 2_555 2.866(5) Ba1c O1b 3_555 2.866(5) Ba1c O1b 4_555 2.866(5) Ba1c O2b . 2.869(7) Ba1c O2b 2_555 2.869(7) Ba1c O2b 3_555 2.869(7) Ba1c O2b 4_555 2.869(7) Ba1c O2b 5_555 2.869(7) Ba1c O2b 6_555 2.869(7) Ba1c O2b 7_555 2.869(7) Ba1c O2b 8_555 2.869(7) Co1a O1b . 1.9010(11) Co1a O2b . 1.9621(10) Co1a O2b 4_555 1.9621(10) Co1a O2c . 2.026(4) Co1a O2c 16_555 2.026(4) Co1a O3 . 1.8817(14) Co1b O1a . 1.9218(13) Co1b O2a . 1.964(2) Co1b O2c . 1.925(4) Co1b O2c 13_565 1.925(4) Co1b O2d . 2.003(6) Co1c O1c . 1.956(3) Co1c O2d . 1.990(6) Co1c O2d 2_665 1.990(6) Co1c O2d 3_655 1.990(6) Co1c O2d 4_565 1.990(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 0.00090(11) 0 0 0 0 0.0048(3) 0 -0.0003(2) 0 Gd1b Gd 0.00084(11) 0.00015(7) 0 0.00015(7) 0 -0.00004(12) 0.00084(11) 0 -0.00004(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 -0.00010(10) 0 0 -0.00009(5) 0 -0.00024(9) 0 0 0 0 0.00019(16) 0 -0.00018(12) 0 -0.0004(7) #END Loops that were not found in dictionaries