#------------------------------------------------------------------------------ #$Date: 2024-01-10 03:39:29 +0100 (Wed, 10 Jan 2024) $ #$Revision: 289011 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023002.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_2023002 loop_ _publ_author_name 'Zozulia, Valeriia' 'Terebilenko, Kateryna' 'Voinalovych, Artem' 'Potaskalov, Vadim' 'Slobodyanik, Mykola' _publ_section_title ; Crystal structure of a layered phosphate molybdate K2Gd(PO4)(MoO4) ; _journal_coeditor_code OI2002 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023011106 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'K2 Gd (P O4) (Mo O4)' _chemical_formula_moiety 'Gd K2 Mo O8 P' _chemical_formula_sum 'Gd K2 Mo O8 P' _chemical_formula_weight 490.36 _chemical_name_systematic ; Dipotassium gadolinium(III) phosphate(V) molybdate(VI) ; _space_group_crystal_system orthorhombic _space_group_IT_number 73 _space_group_name_Hall '-I 2b 2c' _space_group_name_H-M_alt 'I b c a' _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI /home/sc/Desktop/e/newcifssvn.r6817) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 6.9527(2) _cell_length_b 19.7112(6) _cell_length_c 12.2466(3) _cell_measurement_reflns_used 4624 _cell_measurement_temperature 200.00(10) _cell_measurement_theta_max 30.0210 _cell_measurement_theta_min 3.3170 _cell_volume 1678.35(8) _computing_cell_refinement ; CrysAlisPro 1.171.41.93a (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro 1.171.41.93a (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlisPro 1.171.41.93a (Rigaku OD, 2020) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 200.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.867 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_unetI/netI 0.0194 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6547 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.178 _diffrn_reflns_theta_min 3.327 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 10.520 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.422 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2020) ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 3.881 _exptl_crystal_description plate _exptl_crystal_F_000 1784 _exptl_crystal_size_max 0.101 _exptl_crystal_size_mid 0.076 _exptl_crystal_size_min 0.017 _refine_diff_density_max 1.533 _refine_diff_density_min -0.642 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_number_reflns 1079 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.132 _refine_ls_R_factor_all 0.0191 _refine_ls_R_factor_gt 0.0170 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+6.0211P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.0452 _reflns_number_gt 999 _reflns_number_total 1079 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oi2002sup1.cif _cod_data_source_block I _cod_database_code 2023002 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.416 _shelx_estimated_absorpt_t_max 0.841 _shelx_hkl_file ; 0 0 2 1813.11 49.34 0 0 2 1805.24 49.41 0 0 4 1.77 0.48 0 0 4 2.57 0.63 0 0 -4 2.34 0.71 0 0 6 25.86 1.59 0 0 6 18.89 1.42 0 0 -6 24.47 1.68 0 0 8 173.25 6.30 0 0 -8 173.93 6.38 0 0 10 265.14 9.26 0 0 -10 269.24 9.18 0 0 12 2434.80 63.37 0 0 12 2440.01 67.81 0 0 14 280.32 13.17 0 0 14 268.68 10.04 0 1 3 0.42 0.38 0 -1 3 0.20 0.30 0 1 3 0.66 0.60 0 1 -3 -0.04 0.46 0 -1 -3 0.41 0.42 0 -1 -3 1.06 0.82 0 1 -5 0.33 0.50 0 -1 5 0.05 0.39 0 -1 -5 0.12 0.78 0 1 5 0.42 0.46 0 -1 5 0.22 0.42 0 1 5 0.18 0.65 0 1 -7 0.53 0.61 0 1 7 -0.89 0.57 0 -1 -7 0.13 0.74 0 -1 7 0.21 0.50 0 1 7 -0.22 0.70 0 1 -9 -0.21 0.66 0 -1 9 0.37 0.96 0 -1 -9 0.30 0.75 0 1 9 -0.51 0.71 0 -1 9 -0.40 0.66 0 -1 11 0.48 0.87 0 -1 11 -0.46 1.44 0 1 11 2.69 1.64 0 -1 11 0.39 0.38 0 1 11 0.62 0.86 0 -1 13 -0.57 1.07 0 1 13 -0.18 1.08 0 -1 13 0.51 1.79 0 1 13 1.28 1.45 0 1 15 0.47 1.70 0 -1 15 1.08 1.27 0 -1 15 0.54 1.84 0 2 -2 52.38 2.68 0 2 2 54.49 2.47 0 2 4 269.01 8.16 0 2 4 283.47 8.79 0 2 -4 261.41 7.74 0 -2 -4 264.23 9.06 0 -2 -4 280.46 8.15 0 2 6 3297.33 91.37 0 -2 -6 3202.15 91.59 0 2 6 3355.17 90.71 0 -2 -6 3301.96 90.65 0 2 -6 3326.67 90.29 0 -2 -8 1446.61 40.63 0 2 -8 1408.41 39.22 0 -2 8 1374.20 43.02 0 2 8 1401.38 39.77 0 -2 8 1370.80 39.86 0 2 8 1424.29 40.14 0 2 10 39.91 3.69 0 -2 -10 36.15 2.74 0 2 10 34.57 2.31 0 -2 10 35.29 2.41 0 2 12 370.32 15.06 0 -2 12 380.02 16.84 0 2 12 378.20 12.71 0 -2 12 388.14 12.90 0 -2 14 132.04 9.08 0 2 14 125.69 7.80 0 -2 14 136.09 6.23 0 -2 16 8.04 1.90 0 -2 16 7.83 2.75 0 -3 -1 0.08 0.64 0 -3 1 -0.07 0.35 0 3 3 0.22 0.94 0 -3 -3 -0.05 0.46 0 3 -3 0.05 0.24 0 3 -3 0.16 0.70 0 -3 -5 0.31 0.88 0 3 5 0.26 0.85 0 -3 -5 -0.28 0.56 0 3 7 -0.10 0.54 0 -3 -7 1.05 0.89 0 -3 7 0.07 0.34 0 -3 -7 0.19 0.56 0 3 7 -0.15 0.84 0 -3 -7 0.24 0.35 0 -3 -9 -0.20 0.93 0 3 9 -0.32 0.89 0 -3 9 -0.42 0.70 0 3 9 0.13 0.70 0 -3 11 0.68 0.91 0 -3 -11 0.63 1.15 0 3 11 1.25 1.27 0 3 13 -0.35 1.36 0 -3 13 -0.58 1.68 0 -3 13 0.40 1.06 0 -3 15 31.20 4.65 0 -3 15 -1.56 1.38 0 -4 0 1087.25 30.12 0 4 0 1064.42 29.56 0 4 -2 124.52 4.14 0 4 -2 134.02 4.05 0 -4 -2 127.57 5.08 0 4 -2 124.93 5.37 0 4 4 1647.16 47.12 0 -4 -4 1696.92 45.88 0 4 -4 1693.50 48.29 0 4 -4 1641.94 45.39 0 -4 -6 4271.00 115.02 0 -4 -6 3946.80 116.46 0 -4 6 4228.61 115.69 0 4 6 4246.70 116.23 0 -4 -6 4241.52 115.65 0 -4 8 952.79 28.45 0 -4 -8 1004.52 30.40 0 -4 -8 998.55 28.41 0 4 8 1048.04 30.02 0 -4 8 1064.59 32.81 0 -4 -8 1045.35 28.91 0 4 10 10.44 1.86 0 4 10 11.08 1.69 0 -4 10 9.36 1.41 0 -4 -10 8.86 1.76 0 -4 12 169.85 10.76 0 -4 -12 175.53 7.82 0 4 12 184.91 8.48 0 -4 12 176.46 7.29 0 -4 14 198.97 8.24 0 -4 14 201.11 12.13 0 -4 16 21.18 2.56 0 -4 16 22.57 4.49 0 5 -1 -0.05 0.55 0 5 -1 -0.07 0.69 0 -5 -1 0.78 0.79 0 -5 1 0.89 0.61 0 5 -3 0.05 0.36 0 5 3 -0.15 1.13 0 5 -3 0.25 0.31 0 5 -3 1.02 0.87 0 -5 -5 -0.23 0.63 0 -5 -5 -0.19 1.02 0 5 -5 -0.54 0.89 0 5 5 -0.34 0.98 0 -5 7 -0.46 0.56 0 5 7 0.38 1.06 0 -5 -7 -0.46 0.59 0 5 7 0.14 0.62 0 -5 -7 0.21 0.95 0 -5 -7 0.49 0.66 0 -5 9 -0.20 0.54 0 -5 -9 0.09 0.51 0 5 9 -0.61 1.18 0 -5 -9 -0.59 0.93 0 -5 -9 0.25 1.18 0 5 9 0.39 0.78 0 -5 -11 1.57 1.30 0 -5 11 1.09 0.97 0 5 11 1.70 1.17 0 -5 13 0.21 1.07 0 5 13 0.29 1.23 0 -5 13 -0.66 1.91 0 -5 15 -0.71 2.14 0 -5 15 0.27 1.70 0 -5 15 0.70 1.26 0 6 0 9999.00 268.31 0 6 0 9727.51 269.21 0 -6 0 9862.59 269.10 0 -6 -2 1753.63 49.09 0 -6 2 1715.62 47.84 0 6 -2 1739.06 47.90 0 6 -4 131.65 6.47 0 6 4 122.79 5.57 0 6 -4 118.29 4.06 0 -6 -6 54.62 3.56 0 6 6 57.31 3.64 0 6 -6 54.09 4.34 0 6 6 45.62 2.30 0 -6 -6 52.30 2.52 0 -6 -8 680.62 21.12 0 -6 -8 692.22 20.25 0 6 8 687.44 21.82 0 -6 8 696.40 21.22 0 -6 8 711.21 24.15 0 6 8 669.32 20.56 0 -6 -8 669.35 22.15 0 6 10 412.43 13.60 0 -6 -10 419.91 12.27 0 -6 10 344.09 11.54 0 -6 -10 344.99 11.41 0 6 10 384.99 12.84 0 -6 -10 395.77 14.06 0 -6 12 1953.84 63.50 0 6 12 2012.06 57.99 0 -6 12 2020.40 57.40 0 -6 -12 2007.97 58.79 0 -6 14 656.59 21.09 0 -6 14 658.55 20.81 0 -6 16 227.61 9.42 0 7 -1 0.07 0.59 0 -7 1 -0.07 0.58 0 -7 -1 0.88 0.54 0 7 -1 0.52 0.81 0 -7 -1 0.82 0.82 0 -7 1 -0.10 0.63 0 7 -3 -0.12 0.52 0 7 -3 -0.35 0.54 0 -7 -3 0.36 0.99 0 7 -3 -0.51 0.87 0 7 -5 -0.64 1.20 0 7 -5 0.56 0.44 0 7 5 -0.61 1.16 0 -7 -7 0.24 1.14 0 -7 7 -0.35 1.71 0 7 7 1.23 0.50 0 7 -7 -1.60 1.41 0 7 7 -0.23 1.26 0 -7 -7 -0.42 0.72 0 -7 -9 -0.57 1.29 0 7 9 -0.14 0.70 0 7 9 -0.25 1.27 0 -7 -9 0.19 0.73 0 -7 9 0.20 0.73 0 -7 -9 -0.49 0.84 0 -7 -11 -0.94 1.42 0 -7 -11 -0.43 0.49 0 7 11 0.19 0.88 0 -7 13 -0.93 1.55 0 -7 13 -0.89 1.09 0 -7 13 -1.42 1.71 0 -7 15 0.79 2.28 0 -7 15 -1.42 1.90 0 -7 15 0.74 1.40 0 8 0 1951.42 53.79 0 -8 0 1897.85 54.70 0 8 0 2019.86 55.02 0 -8 -2 661.49 18.96 0 8 -2 693.65 19.48 0 -8 2 644.99 19.12 0 -8 2 639.79 19.40 0 -8 -2 686.94 20.52 0 8 -4 1035.14 29.45 0 8 -4 1033.81 28.86 0 8 -4 1066.05 32.82 0 8 -6 1103.94 30.73 0 8 6 1090.43 33.24 0 -8 -6 1096.36 31.30 0 -8 6 1077.70 31.60 0 8 -6 1113.60 35.42 0 -8 -6 1126.39 33.40 0 -8 -8 1868.47 53.49 0 8 8 1790.94 50.62 0 -8 -8 1818.00 53.71 0 -8 8 1931.92 53.72 0 8 -8 1925.17 56.76 0 -8 -8 1820.97 51.24 0 8 8 1782.40 53.46 0 -8 -10 0.27 0.90 0 -8 -10 0.21 0.86 0 -8 -10 0.93 1.50 0 -8 10 1.30 0.84 0 8 10 0.39 0.66 0 -8 12 193.49 8.08 0 -8 -12 192.31 9.43 0 -8 12 185.89 11.87 0 -8 12 203.60 8.20 0 -8 14 132.30 6.56 0 -8 14 116.18 6.06 0 -8 14 104.40 9.27 0 -8 16 4.46 1.73 0 9 1 1.34 0.64 0 9 -1 -0.24 0.64 0 -9 1 0.27 0.59 0 -9 1 -0.13 0.81 0 -9 -1 0.77 0.84 0 9 -1 -0.26 0.82 0 9 1 -0.49 0.94 0 -9 -1 0.89 0.69 0 9 -3 0.13 0.63 0 9 -3 0.36 0.62 0 9 -3 0.31 1.07 0 -9 3 0.10 0.50 0 -9 -3 0.19 0.94 0 9 5 0.90 1.26 0 9 -5 0.19 0.49 0 9 -5 0.74 1.27 0 -9 -7 -0.23 0.76 0 9 7 1.84 1.42 0 9 -7 0.43 1.37 0 -9 7 0.59 0.64 0 -9 -7 0.82 1.24 0 9 -9 -0.53 2.22 0 -9 -9 -0.13 0.84 0 -9 -9 -0.28 0.96 0 -9 9 0.59 1.10 0 -9 9 0.87 0.85 0 -9 -9 0.31 1.41 0 -9 11 -0.64 1.64 0 -9 -11 -0.70 1.68 0 -9 -11 0.42 0.89 0 -9 11 0.41 1.04 0 -9 13 -0.24 1.30 0 -9 -13 2.22 1.88 0 -9 13 -0.24 1.27 0 -9 13 1.47 2.22 0 -9 15 1.04 1.29 0 -10 0 637.31 19.91 0 10 0 669.35 20.09 0 -10 0 666.11 20.37 0 10 0 640.95 18.75 0 -10 -2 741.64 21.78 0 10 -2 767.23 22.13 0 -10 2 726.99 22.11 0 -10 -2 745.05 23.02 0 -10 2 749.39 21.80 0 10 -4 686.48 23.14 0 -10 4 615.87 19.30 0 -10 -4 656.55 21.03 0 10 -4 673.33 19.65 0 10 -4 656.09 18.94 0 10 -6 2294.13 66.24 0 10 -6 2175.00 60.94 0 10 6 2211.25 63.48 0 -10 -8 913.21 28.77 0 -10 8 879.13 29.41 0 10 -8 953.21 31.65 0 -10 -8 882.12 26.10 0 -10 8 884.38 26.67 0 -10 -10 8.35 1.75 0 -10 10 10.45 2.03 0 -10 -10 7.57 1.39 0 -10 -10 8.48 2.22 0 -10 10 8.22 1.57 0 -10 -12 32.22 3.86 0 -10 12 35.62 3.09 0 -10 14 229.09 14.23 0 -10 14 216.11 9.34 0 -10 14 210.73 9.13 0 11 1 -0.07 0.57 0 -11 -1 0.19 0.95 0 -11 1 0.77 0.91 0 11 -1 -0.46 0.77 0 -11 -1 0.15 0.65 0 11 -3 0.34 0.75 0 11 -3 -0.35 0.71 0 -11 -3 -0.44 0.97 0 11 5 0.73 1.24 0 11 -5 0.13 0.66 0 11 -5 -0.43 1.71 0 -11 5 0.14 0.71 0 -11 -5 -0.26 1.11 0 -11 -7 1.41 1.03 0 -11 -7 1.20 1.54 0 11 -7 -0.49 1.54 0 11 -7 -0.10 0.55 0 11 -9 1.72 1.95 0 -11 9 -0.57 1.00 0 -11 9 -0.39 1.29 0 -11 -9 -0.28 0.94 0 -11 -9 -3.35 1.78 0 -11 11 -0.66 1.80 0 -11 11 -0.44 1.04 0 -11 -11 -1.13 1.85 0 -11 -13 1.62 2.02 0 -11 13 1.52 2.30 0 -11 13 -1.54 1.50 0 12 0 4659.67 129.62 0 -12 0 4927.38 131.63 0 -12 0 4763.82 131.18 0 -12 2 753.57 23.09 0 12 2 810.34 24.07 0 -12 -2 756.26 22.74 0 12 -2 760.22 23.00 0 12 2 765.82 21.99 0 -12 -2 773.47 24.02 0 12 -4 -0.45 1.58 0 12 -4 1.93 0.83 0 -12 4 0.70 0.71 0 -12 -4 2.03 1.27 0 -12 6 5.72 1.16 0 12 -6 9.24 1.24 0 12 -6 5.92 2.34 0 12 -8 327.55 10.86 0 -12 -8 373.50 14.15 0 12 -8 383.34 16.73 0 -12 -8 374.22 11.74 0 12 -10 233.55 13.45 0 -12 10 267.99 13.93 0 -12 -10 269.78 11.65 0 -12 10 244.28 9.61 0 -12 12 1726.68 50.86 0 -12 -12 1751.85 53.30 0 -12 12 1785.85 57.68 0 -12 14 532.02 18.33 0 13 1 1.01 0.68 0 -13 1 -0.18 0.90 0 -13 -1 0.36 0.71 0 13 1 1.03 1.08 0 -13 -1 0.64 1.04 0 13 3 -1.17 1.21 0 -13 -3 0.50 1.01 0 13 3 0.17 0.63 0 -13 3 0.29 0.78 0 13 -3 0.20 0.81 0 13 -3 0.14 0.72 0 -13 -5 -0.29 1.19 0 -13 5 -0.48 0.83 0 13 -5 0.35 0.81 0 13 -5 -1.01 2.01 0 -13 7 0.54 0.95 0 13 -7 -0.26 0.72 0 -13 -9 -0.72 1.50 0 -13 9 0.49 1.62 0 13 -9 1.23 2.02 0 -13 11 -1.35 1.94 0 -13 -11 -0.40 1.80 0 -13 11 -0.23 1.15 0 -13 13 -0.54 1.36 0 -13 13 -0.78 2.46 0 14 0 1787.60 50.65 0 -14 0 1801.16 52.36 0 14 0 1888.64 52.40 0 -14 0 1829.66 52.65 0 -14 2 9.37 1.56 0 14 2 10.80 1.84 0 -14 2 9.32 1.90 0 14 2 10.85 1.14 0 -14 -2 6.83 1.66 0 -14 4 747.70 23.30 0 14 -4 805.01 28.37 0 14 -4 769.90 23.96 0 -14 -4 784.01 25.08 0 14 -4 773.91 22.89 0 -14 6 1124.00 33.64 0 -14 -6 1114.91 35.60 0 14 -6 1174.33 33.61 0 14 -6 1144.58 39.05 0 14 -8 978.61 33.31 0 -14 8 922.10 27.33 0 -14 -8 938.08 29.52 0 -14 10 25.34 4.17 0 -14 -10 22.26 3.38 0 14 -10 24.81 4.53 0 -14 12 364.32 13.57 0 -14 -12 360.78 15.45 0 15 1 -0.68 1.07 0 -15 -1 -0.20 0.67 0 15 -1 -0.20 0.96 0 15 1 0.19 0.69 0 -15 1 -0.63 0.97 0 -15 -1 -0.24 1.03 0 -15 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5.24 -2 -14 12 657.28 20.89 2 -14 12 621.29 21.21 2 -14 12 682.25 27.14 2 14 12 612.48 22.18 2 -14 -12 566.13 22.08 -2 15 1 13.20 1.76 2 15 -1 17.93 2.22 2 -15 1 16.03 2.70 2 -15 1 15.65 2.26 2 -15 -1 11.23 2.25 2 15 -1 15.68 2.36 2 -15 3 2.19 1.49 2 -15 3 3.07 1.43 2 15 3 1.83 1.41 2 15 -3 0.27 1.08 -2 -15 3 1.80 0.85 2 -15 -3 1.32 1.54 -2 -15 5 9.19 1.43 2 15 -5 7.09 3.15 -2 15 -5 8.79 3.03 2 15 -5 9.39 1.79 2 -15 5 9.87 2.52 2 15 5 12.63 2.64 2 -15 5 9.60 1.40 2 -15 -5 8.74 2.28 -2 -15 7 0.19 0.98 -2 15 -7 -1.24 2.47 2 15 -7 2.54 1.00 2 15 -7 0.23 1.13 2 15 7 -0.39 1.61 -2 15 -7 2.33 0.99 2 -15 7 -1.82 2.07 2 15 -7 -1.23 2.31 -2 -15 9 9.06 1.71 -2 15 -9 5.16 0.83 2 15 9 8.39 2.34 2 15 -9 4.66 2.72 -2 15 -9 6.09 3.09 2 -15 -9 3.40 2.12 -2 -15 11 12.28 2.11 -2 15 -11 6.93 3.15 2 15 11 11.47 2.76 2 -15 -11 9.60 2.70 2 -15 11 9.59 3.09 2 15 13 6.91 2.44 2 16 0 3661.38 103.27 2 -16 0 3580.00 102.28 -2 -16 2 181.08 6.72 2 16 -2 188.66 8.73 2 -16 -2 166.88 8.63 2 -16 2 185.56 9.63 2 -16 2 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236.70 14.83 -7 -12 1 -1.01 2.43 7 -12 1 0.17 0.95 7 -12 -1 1.14 0.81 -7 12 1 -0.89 2.43 -7 -12 -3 7.95 3.39 -7 -12 3 10.97 3.75 7 -12 3 6.33 1.54 -7 12 -3 7.97 3.23 -7 12 3 4.36 2.52 7 -12 -5 4.73 2.13 -7 -12 -5 10.53 3.60 -7 -12 5 3.92 2.82 -7 12 -5 10.34 4.30 -7 12 5 2.52 2.77 -7 -12 -7 0.90 2.45 -7 -12 7 0.94 2.83 -7 12 7 -2.47 2.70 -7 -13 0 1.04 3.42 7 -13 0 -0.79 0.99 -7 13 0 -4.50 3.76 7 -13 2 502.08 16.00 -7 -13 -2 509.92 25.40 -7 -13 2 544.61 25.98 -7 13 -2 393.65 22.22 -7 13 2 434.46 23.03 -7 -13 -4 358.60 20.01 -7 -13 4 367.77 20.41 -7 13 -4 299.49 17.97 -7 13 4 295.52 17.65 7 -13 -4 321.05 13.68 -7 -13 -6 35.73 6.11 -7 -13 6 34.99 6.32 7 -14 1 138.20 6.04 -7 -14 1 123.59 11.85 -7 14 1 137.11 11.58 7 -14 -1 130.26 7.58 7 -14 3 110.19 5.67 -7 -14 -3 121.73 11.45 -7 -14 3 128.58 11.69 -7 14 -3 101.59 10.06 -7 14 3 107.06 10.07 7 -14 -3 99.30 6.72 7 -15 0 -0.36 1.67 7 -15 2 113.84 5.76 7 -15 -2 128.37 7.57 7 -15 2 114.43 6.78 7 -15 4 644.34 21.77 7 -16 1 40.97 3.17 7 -16 -1 43.46 4.36 7 -16 1 38.19 3.94 7 -16 3 42.75 4.04 7 -17 2 73.31 5.44 -8 0 0 1332.70 48.23 -8 0 -2 428.19 21.47 -8 0 2 402.68 21.02 -8 0 -4 41.35 6.75 -8 0 4 39.94 6.61 -8 0 -6 52.42 7.01 -8 0 6 43.76 6.66 -8 0 -8 136.00 11.10 -8 0 8 134.05 11.17 -8 0 -10 46.03 6.50 -8 1 1 44.04 6.51 -8 -1 1 39.07 6.31 -8 1 -3 3.48 2.38 -8 1 3 2.62 2.38 -8 -1 -3 4.37 2.76 -8 -1 3 2.63 2.53 -8 1 -5 23.94 4.85 -8 1 5 30.29 5.34 -8 -1 -5 34.87 5.68 -8 -1 5 20.76 4.72 -8 1 -7 18.46 4.26 -8 1 7 7.64 3.11 -8 -1 -7 9.98 3.40 -8 -1 7 11.03 3.64 -8 1 -9 5.68 3.05 -8 1 9 4.85 3.12 -8 -1 -9 0.81 2.45 -8 -1 9 0.81 2.21 -8 -2 0 569.11 26.75 -8 2 0 606.98 27.08 -8 2 -2 14.14 4.42 -8 2 2 11.47 4.27 -8 -2 -2 15.17 4.54 -8 -2 2 15.18 4.39 -8 -2 -4 155.23 12.30 -8 -2 4 185.98 13.17 -8 2 -4 164.03 12.55 -8 2 4 170.64 12.68 -8 2 -6 521.14 24.48 -8 2 6 513.44 24.34 -8 -2 -6 502.30 23.96 -8 -2 6 550.79 24.97 -8 2 -8 596.17 26.57 -8 2 8 582.04 26.33 -8 -2 -8 586.61 26.24 -8 -2 8 602.78 26.64 -8 2 -10 21.89 4.93 -8 -2 -10 20.69 4.62 -8 3 1 7.10 3.62 -8 -3 1 8.14 3.60 -8 3 -3 9.72 3.78 -8 3 3 4.41 3.22 -8 -3 -3 7.15 3.16 -8 -3 3 10.75 3.47 -8 3 -5 0.87 2.10 -8 3 5 0.88 2.52 -8 -3 -5 2.60 2.73 -8 -3 5 1.77 2.67 -8 3 -7 2.55 2.45 -8 3 7 4.26 2.58 -8 -3 -7 3.35 2.65 -8 -3 7 7.75 3.24 -8 3 -9 0.84 2.41 -8 3 9 0.82 2.37 -8 -3 -9 2.44 2.45 -8 -3 9 1.63 2.47 -8 -4 0 437.25 22.51 -8 4 0 442.20 22.30 -8 4 -2 29.78 5.52 -8 4 2 35.95 5.97 -8 -4 -2 38.25 6.32 -8 -4 2 27.33 5.51 -8 -4 -4 98.54 9.45 -8 -4 4 87.12 9.05 -8 4 -4 96.87 9.39 -8 4 4 109.88 10.04 -8 -4 -6 410.03 20.83 -8 -4 6 428.78 21.37 -8 4 -6 391.01 20.83 -8 4 6 394.33 20.76 -8 -4 8 726.05 30.18 -8 4 -8 723.53 30.40 -8 4 8 687.29 29.90 -8 -4 -8 695.53 29.62 -8 5 1 20.85 5.00 -8 -5 1 30.79 5.55 -8 5 -3 1.80 2.60 -8 5 3 1.79 2.58 -8 -5 -3 3.65 2.76 -8 -5 3 3.67 2.77 -8 -5 -5 78.56 8.35 -8 -5 5 78.42 8.40 -8 5 5 58.34 7.46 -8 5 -5 77.25 8.36 -8 5 -7 33.52 5.87 -8 5 7 47.23 6.59 -8 -5 -7 38.52 5.86 -8 -5 7 29.19 5.37 -8 -6 0 1506.30 52.56 -8 6 0 1360.66 51.10 -8 -6 -2 561.34 26.12 -8 -6 2 589.69 26.55 -8 6 -2 515.84 25.26 -8 6 2 507.06 25.10 -8 6 -4 15.55 4.27 -8 6 4 14.52 4.07 -8 -6 -4 14.66 4.11 -8 -6 4 14.83 3.98 -8 6 -6 51.38 7.12 -8 6 6 43.87 6.48 -8 -6 -6 40.41 6.27 -8 -6 6 47.08 6.66 -8 7 1 15.09 4.57 -8 -7 1 16.75 4.51 -8 7 -3 -0.94 2.42 -8 7 3 -0.93 2.40 -8 -7 -3 1.93 2.63 -8 -7 3 0.97 2.33 -8 7 -5 1.83 2.36 -8 7 5 1.81 2.73 -8 -7 -5 1.84 2.78 -8 -7 5 2.82 2.96 -8 -8 0 359.08 20.11 -8 8 0 308.17 18.76 -8 8 -2 21.84 5.16 -8 8 2 24.48 5.25 -8 -8 -2 21.03 5.20 -8 -8 2 28.01 5.65 -8 -8 -4 201.25 14.12 -8 -8 4 185.09 13.71 -8 8 -4 175.99 13.17 -8 8 4 166.43 12.97 -8 9 1 7.59 3.46 -8 -9 1 9.26 4.40 8 -9 3 1.29 1.29 -8 9 -3 2.83 2.85 -8 9 3 -0.93 2.55 -8 -9 -3 -1.01 3.55 -8 -9 3 -2.02 3.68 8 -10 2 19.82 2.38 8 -11 3 -0.43 1.28 8 -12 2 438.35 14.74 0 0 0 0.00 0.00 TITL shS_291_IlGu_auto in Ibca REM Ibca (#73 in standard setting) CELL 0.71073 6.952711 19.711177 12.246628 90.0000 90.0000 90.0000 ZERR 7.00 0.000226 0.000571 0.000348 0.0000 0.0000 0.0000 LATT 2 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC O P K Mo Gd UNIT 56.00 7.00 14.00 7.00 7.00 REM CrysAlisPro recorded range (K): Min=200.0; max=200.0; aver:200.0 TEMP -73 SIZE 0.02 0.08 0.10 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 25967 _shelx_res_file ; TITL shs_291_ilgu_auto_a.res in Ibca shs_291_ilgu_auto.res created by SHELXL-2018/3 at 13:49:23 on 14-Sep-2023 REM Old TITL shS_291_IlGu_auto in Ibca REM SHELXT solution in Ibca: R1 0.031, Rweak 0.000, Alpha 0.014 REM 0.434 for 141 systematic absences, Orientation as input REM Formula found by SHELXT: O8 P K2 Mo Gd CELL 0.71073 6.9527 19.7112 12.2466 90 90 90 ZERR 8 0.0002 0.0006 0.0003 0 0 0 LATT 2 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC Gd K Mo O P UNIT 8 16 8 64 8 EQIV $1 1-X,0.5-Y,+Z EQIV $2 2-X,0.5-Y,+Z L.S. 4 0 0 PLAN 5 SIZE 0.017 0.076 0.101 TEMP -73 CONF FREE K1 P1_$1 FREE K1 P1 FREE Gd1 K1_$2 FREE Gd1 K1 list 4 fmap 2 53 MORE -1 ACTA OMIT 2 0 0 REM REM REM WGHT 0.020400 6.021100 FVAR 0.10342 GD1 1 1.000000 0.250000 0.424880 10.50000 0.00341 0.00828 = 0.00493 0.00000 0.00000 -0.00007 MO1 3 0.750000 0.416819 0.500000 10.50000 0.01024 0.00749 = 0.01089 0.00000 0.00090 0.00000 K1 2 0.717111 0.094287 0.329736 11.00000 0.01584 0.01303 = 0.02130 0.00269 -0.00074 0.00137 P1 5 0.500000 0.250000 0.320470 10.50000 0.00381 0.00933 = 0.00473 0.00000 0.00000 0.00003 O1 4 0.670936 0.241053 0.400447 11.00000 0.00369 0.01718 = 0.00761 0.00031 0.00056 0.00007 O2 4 0.478656 0.188138 0.246076 11.00000 0.01010 0.01102 = 0.00702 -0.00120 -0.00157 -0.00092 O3 4 0.956356 0.365814 0.470671 11.00000 0.01292 0.01107 = 0.01783 -0.00187 0.00338 -0.00035 O4 4 0.805648 0.466766 0.613757 11.00000 0.02090 0.01773 = 0.02259 -0.01082 -0.00216 0.00139 HKLF 4 REM shs_291_ilgu_auto_a.res in Ibca REM wR2 = 0.0452, GooF = S = 1.132, Restrained GooF = 1.132 for all data REM R1 = 0.0170 for 999 Fo > 4sig(Fo) and 0.0191 for all 1079 data REM 61 parameters refined using 0 restraints END WGHT 0.0204 6.0212 REM Highest difference peak 1.533, deepest hole -0.642, 1-sigma level 0.166 Q1 1 0.5004 0.0772 0.3227 11.00000 0.05 1.53 Q2 1 1.0062 0.4001 0.5748 11.00000 0.05 1.16 Q3 1 0.7500 0.0778 0.5000 10.50000 0.05 0.73 Q4 1 0.4968 0.2182 0.1635 11.00000 0.05 0.67 Q5 1 0.7627 0.4414 0.5783 11.00000 0.05 0.56 ; _shelx_res_checksum 38620 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' loop_ _atom_site_type_symbol _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_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Gd Gd1 1.000000 0.250000 0.42488(2) 0.00554(8) Uani d 1 . . Mo Mo1 0.750000 0.41682(2) 0.500000 0.00954(10) Uani d 1 . . K K1 0.71711(11) 0.09429(4) 0.32974(5) 0.01672(16) Uani d 1 . . P P1 0.500000 0.250000 0.32047(8) 0.0060(2) Uani d 1 . . O O1 0.6709(3) 0.24105(10) 0.40045(17) 0.0095(4) Uani d 1 . . O O2 0.4787(3) 0.18814(11) 0.24608(17) 0.0094(4) Uani d 1 . . O O3 0.9564(3) 0.36581(11) 0.47067(18) 0.0139(4) Uani d 1 . . O O4 0.8056(4) 0.46677(12) 0.61376(19) 0.0204(5) Uani d 1 . . loop_ _atom_site_aniso_label _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 Gd1 0.00341(13) 0.00828(12) 0.00493(11) -0.00007(6) 0.000 0.000 Mo1 0.0102(2) 0.00749(16) 0.01089(17) 0.000 0.00090(13) 0.000 K1 0.0158(4) 0.0130(3) 0.0213(3) 0.0014(3) -0.0007(3) 0.0027(2) P1 0.0038(6) 0.0093(5) 0.0047(5) 0.0000(3) 0.000 0.000 O1 0.0037(11) 0.0172(10) 0.0076(9) 0.0001(8) 0.0006(8) 0.0003(8) O2 0.0101(11) 0.0110(10) 0.0070(9) -0.0009(8) -0.0016(7) -0.0012(8) O3 0.0129(11) 0.0111(10) 0.0178(11) -0.0004(9) 0.0034(9) -0.0019(9) O4 0.0209(13) 0.0177(11) 0.0226(12) 0.0014(10) -0.0022(10) -0.0108(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -2 1 -1 0.0367 2 -1 1 0.0388 0 -1 2 0.0334 0 1 -2 0.0343 0 -1 0 0.0071 0 1 0 0.0100 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 _geom_angle_publ_flag O1 Gd1 O1 . 4_556 126.66(6) ? O1 Gd1 O1 6_654 4_556 68.18(8) ? O1 Gd1 O1 . 6_654 165.14(10) ? O1 Gd1 O1 4_556 7_645 58.64(10) ? O1 Gd1 O1 6_654 7_645 126.66(6) ? O1 Gd1 O1 . 7_645 68.18(8) ? O1 Gd1 O2 6_654 13_655 77.86(7) ? O1 Gd1 O2 . 10_656 77.86(7) ? O1 Gd1 O2 6_654 10_656 89.27(7) ? O1 Gd1 O2 . 13_655 89.27(7) ? O1 Gd1 O3 . . 88.71(8) ? O1 Gd1 O3 6_654 . 94.81(8) ? O1 Gd1 O3 6_654 6_654 88.71(8) ? O1 Gd1 O3 . 6_654 94.81(8) ? O2 Gd1 O1 13_655 7_645 144.86(7) ? O2 Gd1 O1 13_655 4_556 133.34(7) ? O2 Gd1 O1 10_656 4_556 144.86(7) ? O2 Gd1 O1 10_656 7_645 133.34(7) ? O2 Gd1 O2 10_656 13_655 60.80(10) ? O3 Gd1 O1 6_654 7_645 77.67(7) ? O3 Gd1 O1 . 4_556 77.67(7) ? O3 Gd1 O1 6_654 4_556 78.52(7) ? O3 Gd1 O1 . 7_645 78.52(7) ? O3 Gd1 O2 . 13_655 74.22(7) ? O3 Gd1 O2 6_654 10_656 74.22(7) ? O3 Gd1 O2 6_654 13_655 132.85(7) ? O3 Gd1 O2 . 10_656 132.85(7) ? O3 Gd1 O3 6_654 . 152.63(11) ? O3 Mo1 O3 . 7_645 111.59(14) ? O4 Mo1 O3 . . 107.39(11) ? O4 Mo1 O3 . 7_645 109.51(11) ? O4 Mo1 O3 7_645 . 109.50(11) ? O4 Mo1 O3 7_645 7_645 107.39(11) ? O4 Mo1 O4 7_645 . 111.50(16) ? O1 K1 O3 . 4_456 58.59(6) ? O1 K1 O4 . 4_456 101.73(6) ? O2 K1 O2 . 10_656 79.43(6) ? O2 K1 O3 10_656 6_654 60.76(6) ? O2 K1 O3 10_656 4_456 118.34(6) ? O2 K1 O3 . 4_456 76.61(6) ? O2 K1 O3 . 6_654 120.86(7) ? O2 K1 O4 . 4_456 77.78(6) ? O2 K1 O4 10_656 4_456 157.11(7) ? O2 K1 O4 10_656 11_565 80.51(7) ? O2 K1 O4 . 11_565 93.86(7) ? O3 K1 O1 6_654 . 70.21(6) ? O3 K1 O3 6_654 4_456 85.55(7) ? O3 K1 O4 4_456 4_456 53.60(6) ? O3 K1 O4 6_654 11_565 117.92(7) ? O3 K1 O4 6_654 4_456 131.61(7) ? O4 K1 O1 11_565 . 131.43(6) ? O4 K1 O1 14_546 . 147.62(7) ? O4 K1 O2 14_546 10_656 124.43(7) ? O4 K1 O2 14_546 . 152.41(7) ? O4 K1 O3 14_546 4_456 99.58(7) ? O4 K1 O3 14_546 6_654 85.55(7) ? O4 K1 O3 11_565 4_456 155.97(7) ? O4 K1 O4 11_565 4_456 103.12(7) ? O4 K1 O4 14_546 11_565 78.60(7) ? O4 K1 O4 14_546 4_456 78.20(5) ? O1 P1 O1 6_554 . 101.63(17) ? O2 P1 O1 . . 111.11(11) ? O2 P1 O1 6_554 6_554 111.11(11) ? O2 P1 O1 . 6_554 113.12(11) ? O2 P1 O1 6_554 . 113.12(11) ? O2 P1 O2 6_554 . 106.87(17) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Gd1 O1 . 2.314(2) ? Gd1 O1 6_654 2.314(2) ? Gd1 O1 7_645 2.453(2) ? Gd1 O1 4_556 2.453(2) ? Gd1 O2 10_656 2.427(2) ? Gd1 O2 13_655 2.427(2) ? Gd1 O3 . 2.370(2) ? Gd1 O3 6_654 2.370(2) ? Mo1 O3 7_645 1.788(2) ? Mo1 O3 . 1.788(2) ? Mo1 O4 . 1.749(2) ? Mo1 O4 7_645 1.749(2) ? K1 O1 . 3.037(2) ? K1 O2 . 2.687(2) ? K1 O2 10_656 2.755(2) ? K1 O3 6_654 2.958(2) ? K1 O3 4_456 3.143(2) ? K1 O4 11_565 2.970(3) ? K1 O4 14_546 2.679(2) ? K1 O4 4_456 3.180(3) ? P1 O1 . 1.550(2) ? P1 O1 6_554 1.550(2) ? P1 O2 6_554 1.529(2) ? P1 O2 . 1.529(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 P1 O1 Gd1 6_554 . . . -156.6(3) ? O1 P1 O1 Gd1 6_554 . . 7_645 -0.0010(10) ? O1 P1 O1 K1 6_554 . . . 112.05(8) ? O1 P1 O1 P1 6_554 . . 6_554 0E1(10) ? O1 P1 O2 Gd1 . . . 13_655 -123.85(10) ? O1 P1 O2 Gd1 6_554 . . 13_655 122.59(11) ? O1 P1 O2 K1 6_554 . . 10_556 15.7(2) ? O1 P1 O2 K1 . . . 10_556 129.30(18) ? O1 P1 O2 K1 6_554 . . . -103.53(11) ? O1 P1 O2 K1 . . . . 10.03(14) ? O1 P1 O2 P1 . . . 6_554 0E1(8) ? O1 P1 O2 P1 6_554 . . 6_554 0E1(10) ? O2 P1 O1 Gd1 . . . 7_645 -120.61(11) ? O2 P1 O1 Gd1 6_554 . . . -37.5(3) ? O2 P1 O1 Gd1 6_554 . . 7_645 119.18(11) ? O2 P1 O1 Gd1 . . . . 82.7(2) ? O2 P1 O1 K1 6_554 . . . -128.76(10) ? O2 P1 O1 K1 . . . . -8.56(12) ? O2 P1 O1 P1 . . . 6_554 0E1(10) ? O2 P1 O1 P1 6_554 . . 6_554 0E1(2) ? O2 P1 O2 Gd1 6_554 . . 13_655 0.000000 ? O2 P1 O2 K1 6_554 . . . 133.88(11) ? O2 P1 O2 K1 6_554 . . 10_556 -106.9(2) ? O2 P1 O2 P1 6_554 . . 6_554 0E1(10) ? O3 Mo1 O3 Gd1 7_645 . . . 15.95(10) ? O3 Mo1 O3 K1 7_645 . . 4_556 -114.91(9) ? O3 Mo1 O3 K1 7_645 . . 6_654 152.13(15) ? O3 Mo1 O4 K1 7_645 . . 11_566 32.18(14) ? O3 Mo1 O4 K1 . . . 14_556 143.40(15) ? O3 Mo1 O4 K1 7_645 . . 14_556 -95.27(17) ? O3 Mo1 O4 K1 . . . 11_566 -89.15(12) ? O3 Mo1 O4 K1 7_645 . . 4_556 116.29(10) ? O3 Mo1 O4 K1 . . . 4_556 -5.05(11) ? O4 Mo1 O3 Gd1 7_645 . . . -102.81(16) ? O4 Mo1 O3 Gd1 . . . . 135.96(16) ? O4 Mo1 O3 K1 . . . 6_654 -87.85(14) ? O4 Mo1 O3 K1 7_645 . . 4_556 126.33(10) ? O4 Mo1 O3 K1 7_645 . . 6_654 33.37(16) ? O4 Mo1 O3 K1 . . . 4_556 5.11(11) ? O4 Mo1 O4 K1 7_645 . . 11_566 150.89(14) ? O4 Mo1 O4 K1 7_645 . . 4_556 -125.01(10) ? O4 Mo1 O4 K1 7_645 . . 14_556 23.44(10) ? _cod_database_fobs_code 2023002