#------------------------------------------------------------------------------ #$Date: 2024-04-06 02:44:30 +0300 (Sat, 06 Apr 2024) $ #$Revision: 291128 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300737.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_2300737 loop_ _publ_author_name 'Shtender, Vitalii' 'Cedervall, Johan' 'Ek, Gustav' 'Zlotea, Claudia' 'Andersson, Mikael S.' 'Manuel, Pascal' 'Sahlberg, Martin' 'H\"aussermann, Ulrich' _publ_section_title ; Revisiting the hydrogenation behavior of NdGa and its hydride phases ; _journal_coeditor_code NB5371 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 248 _journal_page_last 257 _journal_paper_doi 10.1107/S1600576724000554 _journal_volume 57 _journal_year 2024 _chemical_formula_sum 'Ga Nd' _chemical_formula_weight 213.96 _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _atom_sites_solution_primary 20 _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.1855(6) _cell_length_b 11.9137(15) _cell_length_c 4.1857(6) _cell_measurement_reflns_used 1820 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 31.609 _cell_measurement_theta_min 3.420 _cell_volume 208.72(5) _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0147 _diffrn_reflns_av_unetI/netI 0.0091 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1820 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.609 _diffrn_reflns_theta_min 3.420 _exptl_absorpt_coefficient_mu 36.988 _exptl_absorpt_correction_T_max 0.698 _exptl_absorpt_correction_T_min 0.641 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_density_diffrn 6.809 _exptl_crystal_description needle _exptl_crystal_F_000 364 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.699 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.177 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.293 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 221 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.293 _refine_ls_R_factor_all 0.0107 _refine_ls_R_factor_gt 0.0105 _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^)+(0.0102P)^2^+0.8502P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0256 _refine_ls_wR_factor_ref 0.0257 _reflns_Friedel_coverage 0.000 _reflns_number_gt 220 _reflns_number_total 221 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5371sup1.cif _cod_data_source_block NdGaH0.9 _cod_depositor_comments 'Adding full bibliography for 2300736--2300740.cif.' _cod_database_code 2300737 _cod_database_fobs_code 2300737 _shelx_shelxl_version_number 2019/1 _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_res_file ; TITL NdGaHx_DSC400_375_0m_a.res in Cmcm NdGaHx_DSC400_375_0m_a.res created by SHELXL-2019/1 at 22:12:53 on 19-May-2023 REM Old TITL NdGaHx_DSC400_375_0m in Cmcm REM SHELXT solution in Cmcm REM R1 0.021, Rweak 0.001, Alpha 0.004, Orientation as input REM Formula found by SHELXT: Ga Nd CELL 0.71073 4.1855 11.9137 4.1857 90.000 90.000 90.000 ZERR 4.000 0.0006 0.0015 0.0006 0.000 0.000 0.000 LATT 7 SYMM -X, -Y, 1/2+Z SYMM -X, Y, 1/2-Z SYMM X, -Y, -Z SFAC GA ND UNIT 4 4 TEMP 23.000 ACTA L.S. 10 LIST 4 FMAP 2 twin PLAN 20 WGHT 0.010200 0.850200 FVAR 0.36017 ND1 2 0.000000 0.345721 0.250000 10.25000 0.00722 0.00807 = 0.00785 0.00000 0.00000 0.00000 GA2 1 0.000000 0.057942 0.250000 10.25000 0.01668 0.01119 = 0.00640 0.00000 0.00000 0.00000 HKLF 4 REM NdGaHx_DSC400_375_0m_a.res in Cmcm REM wR2 = 0.0257, GooF = S = 1.293, Restrained GooF = 1.293 for all data REM R1 = 0.0105 for 220 Fo > 4sig(Fo) and 0.0107 for all 221 data REM 9 parameters refined using 0 restraints END WGHT 0.0102 0.8502 REM Highest difference peak 1.699, deepest hole -0.661, 1-sigma level 0.177 Q1 1 0.0000 0.2677 -0.2500 10.25000 0.05 1.70 Q2 1 0.0000 0.4369 0.2500 10.25000 0.05 1.11 Q3 1 0.0000 -0.0860 0.2500 10.25000 0.05 0.63 Q4 1 0.0000 0.2883 0.2500 10.25000 0.05 0.58 Q5 1 0.0000 0.1563 0.4228 10.50000 0.05 0.52 Q6 1 -0.5000 0.0335 0.2500 10.25000 0.05 0.51 Q7 1 0.2784 0.2067 0.2500 10.50000 0.05 0.39 Q8 1 0.0000 0.2323 0.5393 10.50000 0.05 0.38 Q9 1 0.1299 0.3746 0.2500 10.50000 0.05 0.36 Q10 1 0.2093 0.1484 0.3687 11.00000 0.05 0.35 Q11 1 0.3311 0.3634 0.2500 10.50000 0.05 0.33 Q12 1 0.0000 0.0059 0.2500 10.25000 0.05 0.33 Q13 1 0.0000 0.1016 0.5627 10.50000 0.05 0.32 Q14 1 0.2224 0.0752 0.4487 11.00000 0.05 0.32 Q15 1 0.1557 0.0777 0.2500 10.50000 0.05 0.32 Q16 1 0.0000 0.4649 0.5514 10.50000 0.05 0.32 Q17 1 0.2091 0.3834 0.4424 11.00000 0.05 0.31 Q18 1 0.3245 0.2751 0.2500 10.50000 0.05 0.31 Q19 1 0.0000 -0.0203 0.4182 10.50000 0.05 0.31 Q20 1 0.2472 0.3435 0.4401 11.00000 0.05 0.31 ; _shelx_res_checksum 33159 _shelx_hkl_file ; 2 0 0 9186.98 164.08 -2 0 0 9101.49 163.98 -2 0 0 8994.40 164.38 -2 0 0 9139.99 165.48 2 0 0 9299.67 169.88 2 0 0 9244.28 169.68 4 0 0 3817.22 71.39 4 0 0 3653.03 68.69 6 0 0 1340.27 29.50 6 0 0 1305.37 32.70 -1 -1 0 36.70 1.70 -1 1 0 35.20 2.00 -1 1 0 38.60 2.00 1 1 0 39.60 2.00 -1 1 0 37.10 1.60 1 -1 0 38.50 2.00 1 -1 0 33.90 1.60 1 1 0 36.30 1.90 -1 -1 0 40.00 2.10 1 1 0 39.10 1.50 1 -1 0 41.40 1.60 -1 -1 0 38.10 1.40 -3 1 0 46.00 2.70 -3 -1 0 53.29 3.20 3 1 0 53.59 3.90 3 -1 0 47.70 2.90 3 1 0 50.69 3.50 3 -1 0 55.99 4.00 -3 1 0 48.80 3.30 3 -1 0 47.40 3.30 -3 -1 0 52.69 2.50 3 1 0 50.19 2.80 5 1 0 62.89 4.50 5 -1 0 65.19 4.60 5 1 0 59.99 5.10 5 -1 0 60.09 5.10 0 -2 0 2.30 0.50 0 -2 0 2.80 0.50 0 2 0 2.20 0.50 0 2 0 2.50 0.40 0 2 0 3.40 0.40 2 2 0 2.80 1.10 2 2 0 1.20 0.90 2 -2 0 0.50 0.70 2 -2 0 0.60 0.90 2 -2 0 0.50 0.70 -2 -2 0 0.60 0.90 2 2 0 1.00 0.70 -2 2 0 0.70 0.70 -2 -2 0 1.10 0.60 -2 -2 0 1.40 0.70 -2 2 0 4.30 1.20 4 -2 0 5.30 2.30 4 -2 0 6.40 1.90 -4 2 0 4.70 1.60 4 2 0 6.30 1.70 -4 2 0 4.60 1.70 4 -2 0 10.40 2.30 4 2 0 4.70 1.90 6 2 0 17.60 4.00 6 2 0 11.30 2.80 -1 3 0 7245.78 126.89 -1 -3 0 7240.08 127.19 1 3 0 7219.98 130.79 1 3 0 6850.71 126.29 -1 -3 0 7268.67 128.19 -1 3 0 6956.10 126.79 1 -3 0 7091.99 127.49 1 -3 0 7282.37 131.09 -1 3 0 6427.76 127.29 1 -3 0 7120.59 126.19 1 3 0 7180.28 126.29 -3 3 0 3561.94 65.09 3 -3 0 3562.64 67.59 -3 3 0 3462.25 65.69 3 3 0 3519.65 66.19 3 -3 0 3587.04 64.99 3 -3 0 3542.05 64.09 -3 -3 0 3411.66 62.89 3 3 0 3496.75 63.89 5 -3 0 1481.45 32.60 5 3 0 1433.46 33.80 5 3 0 1441.16 30.40 5 -3 0 1472.15 30.70 0 4 0 2379.06 41.70 0 4 0 2274.17 41.80 0 -4 0 2346.77 41.60 0 4 0 2370.96 42.40 0 -4 0 2313.07 42.60 -2 4 0 1581.94 30.40 2 4 0 1514.55 28.90 -2 4 0 1530.85 30.20 2 -4 0 1570.44 29.10 -2 -4 0 1517.55 28.30 2 -4 0 1523.55 28.60 -2 -4 0 1530.75 30.80 2 4 0 1545.55 30.30 2 -4 0 1549.94 31.00 4 4 0 775.52 17.40 4 4 0 761.62 19.80 4 -4 0 789.62 18.60 -4 4 0 776.82 19.10 4 -4 0 764.12 21.00 4 -4 0 760.42 17.50 -4 4 0 768.02 18.50 1 5 0 283.47 6.60 -1 5 0 270.27 6.80 -1 5 0 264.17 6.40 1 -5 0 293.97 7.10 1 -5 0 281.87 6.70 -1 5 0 290.87 6.90 1 -5 0 277.17 7.80 1 5 0 275.37 7.00 1 5 0 287.47 6.60 -1 -5 0 296.17 6.80 1 -5 0 280.17 5.70 -1 5 0 277.27 7.50 3 -5 0 128.69 6.50 3 5 0 137.69 6.10 3 -5 0 133.59 5.00 -3 5 0 134.89 5.80 3 5 0 134.39 4.80 -3 5 0 142.79 5.90 3 -5 0 143.19 5.20 5 5 0 51.99 5.20 5 -5 0 44.50 4.40 5 5 0 45.90 3.90 0 -6 0 1364.26 25.20 0 6 0 1341.27 25.60 0 6 0 1341.67 25.30 0 6 0 1371.46 26.30 0 -6 0 1368.76 26.60 2 -6 0 1052.59 20.90 2 6 0 1082.09 22.30 -2 -6 0 1012.20 22.20 -2 6 0 1030.00 22.40 2 -6 0 997.10 19.70 -2 -6 0 1051.99 20.40 2 -6 0 1018.20 22.40 2 -6 0 1031.40 22.90 2 6 0 1034.90 20.70 -2 6 0 1098.99 21.80 4 -6 0 642.34 17.30 4 -6 0 617.14 15.30 4 6 0 610.04 14.90 -4 6 0 634.14 16.70 -4 6 0 657.13 16.80 4 -6 0 627.54 18.60 4 6 0 628.14 17.90 1 7 0 4876.01 89.29 -1 7 0 4766.92 88.89 1 7 0 4921.71 88.79 -1 7 0 5006.00 89.69 -1 -7 0 5183.98 90.09 1 -7 0 5001.40 89.69 1 -7 0 5069.79 89.49 1 -7 0 5058.79 91.69 -1 7 0 5116.89 89.09 -1 7 0 5087.29 90.99 1 7 0 5069.69 90.09 3 -7 0 2820.92 52.89 -3 7 0 2898.01 54.29 -3 7 0 2792.92 54.79 3 7 0 2819.32 54.99 3 7 0 2814.12 52.59 3 -7 0 2750.52 55.69 3 -7 0 2791.92 55.59 5 -7 0 1216.68 26.80 5 7 0 1189.98 26.20 5 7 0 1147.79 29.50 0 -8 0 429.36 9.50 0 8 0 432.26 10.00 0 -8 0 429.86 10.90 0 8 0 419.36 9.50 0 8 0 417.36 10.40 2 -8 0 284.47 9.70 2 -8 0 276.57 7.90 -2 -8 0 279.77 7.70 2 -8 0 279.27 8.80 -2 8 0 273.67 9.10 2 8 0 267.47 7.60 -2 8 0 272.67 8.20 2 8 0 276.37 8.60 -2 8 0 286.47 8.00 4 -8 0 93.19 6.30 4 -8 0 95.09 5.30 4 -8 0 88.19 6.50 -4 8 0 87.09 5.40 -4 8 0 91.69 5.80 4 8 0 88.09 5.90 4 8 0 90.99 4.80 -1 -9 0 183.18 5.60 -1 9 0 185.08 5.20 1 9 0 187.68 5.90 -1 9 0 189.18 7.00 1 -9 0 184.98 7.30 1 -9 0 187.58 5.80 -1 9 0 188.68 6.10 -1 -9 0 187.28 6.50 1 9 0 189.48 6.20 1 -9 0 177.98 5.80 -3 9 0 198.68 7.40 3 -9 0 189.68 8.30 3 -9 0 186.48 8.60 -3 9 0 194.18 8.20 3 9 0 203.78 6.80 3 -9 0 202.58 7.20 3 9 0 182.98 7.90 5 9 0 148.69 6.90 5 -9 0 134.29 10.20 5 9 0 140.09 8.60 -5 9 0 131.69 9.40 0 10 0 4167.38 75.29 0 10 0 4084.49 75.19 0 -10 0 4088.69 76.69 0 -10 0 4137.49 74.09 2 -10 0 3102.19 59.59 2 -10 0 3108.19 61.89 -2 10 0 3122.89 59.19 -2 10 0 3110.69 60.89 2 10 0 3284.87 60.19 2 -10 0 3101.19 58.49 -2 10 0 2999.70 58.09 2 10 0 3195.48 58.49 4 -10 0 1658.93 38.10 -4 10 0 1646.94 36.90 4 -10 0 1666.13 34.60 4 10 0 1626.04 34.00 4 10 0 1618.94 37.40 -1 11 0 16.90 2.30 1 11 0 5.60 1.60 -1 11 0 12.40 2.30 1 -11 0 6.40 1.70 1 11 0 18.60 2.40 1 -11 0 3.80 1.60 -1 -11 0 6.50 1.50 -1 -11 0 1.80 1.40 3 -11 0 22.30 4.10 3 -11 0 4.20 2.30 -3 11 0 13.30 3.00 3 11 0 7.80 2.50 3 11 0 5.10 1.70 3 -11 0 4.70 1.80 0 12 0 301.87 9.10 0 -12 0 307.47 10.30 2 -12 0 260.67 8.70 2 12 0 264.47 8.60 -2 12 0 250.47 9.00 2 -12 0 286.77 11.00 -2 -12 0 258.97 8.40 2 12 0 255.77 9.40 -2 12 0 274.07 10.30 2 -12 0 263.17 9.00 -4 12 0 189.68 9.70 4 12 0 190.58 7.90 4 12 0 188.88 9.80 4 -12 0 186.28 10.20 4 -12 0 181.58 8.40 1 13 0 1236.28 26.50 1 -13 0 1220.98 29.00 -1 13 0 1270.97 27.00 1 -13 0 1235.58 25.40 -1 -13 0 1225.68 27.70 1 -13 0 1251.27 26.50 3 -13 0 896.21 21.70 3 13 0 940.01 21.70 -3 13 0 897.61 23.80 3 13 0 897.31 23.50 3 -13 0 895.01 24.80 0 -14 0 563.94 16.60 0 14 0 566.64 15.00 -2 14 0 445.46 14.50 2 -14 0 453.45 13.00 -2 14 0 463.05 13.70 2 14 0 463.65 13.10 2 -14 0 417.76 15.00 1 15 0 415.36 12.60 -1 15 0 440.56 13.30 1 -15 0 428.06 14.90 1 -15 0 422.86 12.60 -1 -15 0 448.96 17.10 0 -16 0 340.97 13.10 0 -16 0 322.87 10.80 0 16 0 326.47 11.30 2 16 0 287.27 11.00 2 -16 0 286.77 12.90 1 -17 0 810.72 24.20 0 0 1 1.10 0.60 0 0 1 0.40 0.60 0 0 -1 0.60 0.60 0 0 -1 0.70 0.30 0 0 -1 0.50 0.40 0 0 1 0.20 0.50 0 0 1 0.10 0.60 2 0 1 2.30 0.50 2 0 -1 1.10 0.70 -2 0 -1 4.10 1.50 2 0 -1 0.50 0.90 2 0 1 -0.20 0.90 2 0 1 0.30 0.60 -2 0 1 -0.70 0.60 -2 0 1 1.30 0.80 4 0 -1 0.90 1.30 4 0 -1 0.90 1.40 4 0 1 0.80 1.30 -4 0 1 1.50 1.30 6 0 1 2.40 2.70 6 0 -1 2.70 2.40 1 -1 1 5053.79 88.69 1 1 -1 4980.40 89.69 1 1 -1 4953.10 88.79 1 -1 1 4948.41 90.29 -1 1 1 5130.79 92.29 -1 -1 -1 5033.30 91.49 1 -1 1 4878.71 90.39 -1 1 1 4941.81 88.69 1 -1 1 5113.69 92.49 -1 1 -1 5115.39 94.29 -1 -1 1 5011.60 92.09 1 1 1 4987.20 88.59 -1 -1 1 4915.01 89.79 1 -1 -1 4805.32 89.29 1 1 1 5019.90 89.89 1 -1 -1 5006.10 91.19 -3 1 1 2430.36 45.60 3 -1 1 2390.86 44.00 -3 1 1 2346.87 46.20 3 -1 1 2391.26 47.70 3 -1 1 2422.46 48.00 3 1 -1 2433.86 45.90 3 -1 1 2322.47 45.30 3 1 -1 2387.26 44.80 3 1 1 2396.76 43.90 3 -1 -1 2418.96 44.90 -3 1 -1 2310.87 44.80 -3 -1 1 2405.36 45.30 3 -1 -1 2374.16 45.30 3 1 1 2427.36 47.60 3 1 1 2478.35 47.90 -3 -1 1 2425.86 46.30 5 -1 1 996.10 22.00 5 1 -1 994.10 22.90 5 1 -1 977.30 24.70 5 -1 1 1048.90 26.90 5 -1 -1 1006.60 22.90 5 1 1 1037.40 27.00 5 -1 -1 980.80 24.40 0 -2 -1 1951.70 34.30 0 2 1 1937.01 35.00 0 -2 1 1863.81 34.70 0 2 -1 1921.51 35.30 0 -2 -1 1917.71 33.70 0 2 1 1895.81 34.60 0 -2 1 1902.01 35.00 0 -2 1 1912.41 35.30 0 -2 -1 1882.11 34.80 0 2 1 1927.91 34.20 0 2 -1 1902.41 33.80 0 2 -1 1889.61 34.00 2 -2 1 1281.47 26.30 2 2 -1 1289.27 25.00 -2 2 1 1317.07 25.90 2 -2 1 1325.77 25.60 2 -2 1 1318.37 25.60 2 2 -1 1301.77 25.50 -2 -2 -1 1295.67 27.10 2 -2 1 1308.17 24.40 2 -2 1 1321.37 27.10 -2 2 1 1305.37 25.50 -2 -2 1 1319.47 25.60 2 -2 -1 1301.97 25.00 2 -2 -1 1329.57 25.00 -2 -2 1 1289.77 25.40 -2 -2 1 1295.37 27.00 -2 2 -1 1327.77 25.20 2 2 1 1330.57 26.50 2 2 1 1291.77 26.40 4 2 -1 718.13 16.80 -4 2 1 731.43 17.40 4 -2 1 722.33 20.20 4 2 -1 727.83 18.30 4 -2 1 717.63 16.00 -4 2 1 707.93 17.70 4 -2 -1 722.43 17.60 4 2 1 727.23 15.90 4 -2 -1 721.73 16.80 4 2 1 727.73 19.90 6 -2 -1 376.86 13.90 6 2 1 386.66 15.70 -1 3 1 2213.48 41.00 1 -3 1 2217.28 39.60 1 3 -1 2189.78 40.00 1 -3 1 2241.98 41.40 1 3 -1 2266.97 40.10 1 -3 1 2229.68 40.90 -1 3 1 2139.69 39.60 -1 -3 -1 2219.58 40.40 1 -3 1 2220.78 40.80 1 -3 -1 2239.38 39.90 -1 3 -1 2186.88 39.70 1 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-4 106.89 5.50 -2 8 4 101.39 6.50 2 -8 4 89.59 7.50 -2 -8 -4 109.99 6.00 -2 8 4 102.49 5.40 -2 -8 4 111.69 7.60 2 8 4 111.19 7.60 2 8 4 107.49 6.60 -1 -9 -4 105.89 5.80 -1 9 4 110.89 6.40 -1 9 4 106.19 5.10 1 9 -4 106.49 5.30 1 -9 4 103.39 7.70 1 9 4 104.99 5.40 1 9 4 110.09 7.50 -1 -9 4 101.59 7.40 1 -9 -4 98.79 5.40 -3 9 4 101.89 5.80 3 9 -4 106.49 6.10 -3 9 4 98.69 7.20 -3 -9 4 98.99 7.60 3 9 4 103.59 8.40 3 -9 -4 98.49 5.80 3 9 4 93.29 7.90 0 -10 4 1723.03 40.00 0 10 -4 1739.63 38.00 0 10 4 1736.43 39.80 0 -10 -4 1791.32 36.80 0 10 4 1750.32 34.80 -2 10 4 1451.25 34.20 -2 10 4 1443.96 30.50 2 10 -4 1458.95 31.30 2 -10 4 1486.65 37.40 -2 -10 -4 1440.86 32.50 2 10 4 1390.26 35.70 -2 -10 4 1459.15 35.00 2 -10 -4 1431.66 31.40 2 10 4 1476.25 33.10 1 11 -4 1.20 1.70 -1 11 4 1.30 1.30 -1 11 4 2.00 1.80 -1 -11 -4 5.10 2.00 1 -11 4 2.40 3.20 1 11 4 4.10 1.70 1 11 4 3.90 2.60 -1 -11 4 3.80 3.20 1 -11 -4 2.70 1.70 0 -12 -4 149.59 7.10 0 12 -4 147.29 7.00 0 -12 4 144.39 9.70 -2 12 4 140.69 12.50 2 -12 -4 137.29 6.80 -1 13 4 653.73 17.10 -1 -13 -4 661.33 23.80 1 13 4 589.54 25.00 1 -13 -4 636.14 17.10 0 0 -5 6.80 1.80 0 0 5 1.80 1.80 0 0 5 1.30 1.70 -2 0 5 0.20 1.70 2 0 5 -0.70 1.90 2 0 5 0.30 1.90 -2 0 -5 2.10 1.40 -2 0 5 2.90 2.20 2 0 -5 0.90 1.40 1 -1 5 1033.30 26.50 1 -1 5 1079.99 25.50 -1 1 5 1078.59 26.40 1 1 -5 1054.59 23.60 -1 1 5 1052.99 25.40 -1 -1 -5 1051.29 23.70 1 1 5 1058.69 26.40 -1 -1 5 1019.00 25.30 -1 1 -5 1065.09 23.30 -1 -1 5 1063.19 26.50 3 1 -5 710.53 19.00 -3 1 5 727.23 21.70 3 1 5 755.22 25.60 3 -1 -5 700.03 19.00 -3 -1 5 742.53 21.80 0 -2 5 430.56 14.20 0 2 5 419.86 13.60 0 -2 -5 415.46 12.20 0 2 5 423.86 13.60 -2 2 5 392.46 13.80 -2 2 5 358.16 12.40 -2 -2 -5 352.26 11.40 2 2 -5 367.96 11.50 2 2 5 372.26 13.90 2 -2 -5 376.06 11.80 2 2 5 370.56 14.00 -2 -2 5 389.06 14.10 1 -3 5 439.16 14.30 -1 3 5 434.66 14.30 -1 3 5 430.06 13.70 -1 -3 -5 438.26 12.80 1 3 -5 418.36 11.90 1 3 5 439.86 14.50 -1 -3 5 447.46 15.10 1 -3 -5 437.46 12.90 1 3 5 439.86 15.10 -3 3 5 267.17 12.00 3 3 -5 275.97 10.20 -3 3 5 259.07 10.60 -3 -3 -5 270.47 10.20 -3 -3 5 265.57 12.00 3 -3 -5 246.98 9.90 3 3 5 264.77 12.40 3 3 5 277.67 12.70 0 4 5 1315.57 30.20 0 4 5 1351.66 30.80 0 -4 5 1358.06 32.10 -2 -4 -5 1069.59 25.00 -2 4 5 1079.39 25.60 2 4 -5 1013.80 24.00 -2 4 5 1060.69 27.20 2 4 5 1044.20 28.20 2 -4 -5 1059.09 24.80 -2 -4 5 1070.09 27.70 2 4 5 1069.09 27.30 -1 5 5 284.17 11.20 -1 5 5 283.67 10.50 1 -5 5 283.37 11.70 -1 -5 -5 288.97 10.10 1 5 5 278.27 11.00 1 5 5 277.67 12.10 -1 -5 5 274.07 12.00 1 -5 -5 276.07 9.90 3 5 -5 237.88 9.60 -3 -5 -5 238.98 10.20 -3 5 5 255.37 10.30 3 5 5 237.48 12.90 3 5 5 236.58 13.60 0 -6 -5 652.03 17.50 0 6 5 671.73 18.20 0 -6 5 654.93 20.00 -2 6 5 503.15 15.00 -2 6 5 495.35 16.60 -2 -6 -5 502.85 15.10 -2 -6 5 507.75 17.40 2 6 5 496.45 16.40 2 6 5 505.75 18.00 2 -6 -5 501.65 14.70 -1 -7 -5 444.96 13.90 -1 7 5 458.35 15.00 -1 7 5 445.96 13.70 1 -7 5 444.16 15.90 1 -7 -5 455.05 13.70 1 7 5 456.65 16.60 1 7 5 457.15 14.40 -1 -7 5 445.46 16.30 0 -8 -5 619.94 17.20 0 8 5 628.84 17.30 0 -8 5 633.94 20.00 2 -8 5 538.15 21.40 -2 8 5 528.05 17.40 -1 9 5 239.88 11.00 1 -9 5 226.08 11.90 -1 -9 -5 224.58 10.40 -1 9 5 243.28 10.40 1 9 5 228.68 12.60 1 -9 -5 232.78 9.40 1 9 5 234.88 10.90 -1 -9 5 218.78 13.90 0 0 6 1580.54 36.90 -1 -1 -6 15.40 3.00 1 1 -6 11.70 2.70 -1 1 6 17.60 3.90 -1 -1 6 14.10 3.80 1 -1 -6 13.10 2.80 1 1 6 9.40 3.20 0 2 6 2.40 2.10 0 -2 6 4.70 2.70 0 -2 -6 -0.40 1.50 -1 3 6 919.41 24.90 -1 3 6 896.61 26.20 1 3 6 882.71 33.10 0 -4 6 294.97 14.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27455 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.000000 0.34572(2) 0.250000 0.00771(8) Uani 1 4 d S T P . . Ga2 Ga 0.000000 0.05794(4) 0.250000 0.01143(11) Uani 1 4 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nd1 0.00722(12) 0.00807(11) 0.00785(11) 0.000 0.000 0.000 Ga2 0.0167(3) 0.0112(2) 0.0064(2) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ga2 Nd1 Ga2 137.61(2) 13_556 13_455 ? Ga2 Nd1 Ga2 82.487(13) 13_556 13_456 ? Ga2 Nd1 Ga2 82.491(12) 13_455 13_456 ? Ga2 Nd1 Ga2 82.491(12) 13_556 13 ? Ga2 Nd1 Ga2 82.487(12) 13_455 13 ? Ga2 Nd1 Ga2 137.61(2) 13_456 13 ? Ga2 Nd1 Ga2 45.663(11) 13_556 5 ? Ga2 Nd1 Ga2 98.154(10) 13_455 5 ? Ga2 Nd1 Ga2 98.154(10) 13_456 5 ? Ga2 Nd1 Ga2 45.663(11) 13 5 ? Ga2 Nd1 Ga2 98.154(10) 13_556 5_455 ? Ga2 Nd1 Ga2 45.663(11) 13_455 5_455 ? Ga2 Nd1 Ga2 45.663(11) 13_456 5_455 ? Ga2 Nd1 Ga2 98.154(10) 13 5_455 ? Ga2 Nd1 Ga2 79.229(16) 5 5_455 ? Ga2 Nd1 Ga2 111.195(10) 13_556 . ? Ga2 Nd1 Ga2 111.195(10) 13_455 . ? Ga2 Nd1 Ga2 111.195(10) 13_456 . ? Ga2 Nd1 Ga2 111.195(10) 13 . ? Ga2 Nd1 Ga2 140.385(8) 5 . ? Ga2 Nd1 Ga2 140.385(8) 5_455 . ? Ga2 Nd1 Nd1 163.577(13) 13_556 13_455 ? Ga2 Nd1 Nd1 58.813(11) 13_455 13_455 ? Ga2 Nd1 Nd1 102.751(11) 13_456 13_455 ? Ga2 Nd1 Nd1 102.747(11) 13 13_455 ? Ga2 Nd1 Nd1 145.826(5) 5 13_455 ? Ga2 Nd1 Nd1 96.494(11) 5_455 13_455 ? Ga2 Nd1 Nd1 52.382(7) . 13_455 ? Ga2 Nd1 Nd1 102.751(11) 13_556 13 ? Ga2 Nd1 Nd1 102.747(11) 13_455 13 ? Ga2 Nd1 Nd1 163.577(13) 13_456 13 ? Ga2 Nd1 Nd1 58.813(11) 13 13 ? Ga2 Nd1 Nd1 96.494(11) 5 13 ? Ga2 Nd1 Nd1 145.826(6) 5_455 13 ? Ga2 Nd1 Nd1 52.382(7) . 13 ? Nd1 Nd1 Nd1 68.123(10) 13_455 13 ? Ga2 Nd1 Nd1 102.747(11) 13_556 13_456 ? Ga2 Nd1 Nd1 102.751(11) 13_455 13_456 ? Ga2 Nd1 Nd1 58.813(11) 13_456 13_456 ? Ga2 Nd1 Nd1 163.577(13) 13 13_456 ? Ga2 Nd1 Nd1 145.826(6) 5 13_456 ? Ga2 Nd1 Nd1 96.494(11) 5_455 13_456 ? Ga2 Nd1 Nd1 52.382(7) . 13_456 ? Nd1 Nd1 Nd1 68.127(10) 13_455 13_456 ? Nd1 Nd1 Nd1 104.764(14) 13 13_456 ? Ga2 Nd1 Nd1 58.813(11) 13_556 13_556 ? Ga2 Nd1 Nd1 163.577(13) 13_455 13_556 ? Ga2 Nd1 Nd1 102.747(11) 13_456 13_556 ? Ga2 Nd1 Nd1 102.751(11) 13 13_556 ? Ga2 Nd1 Nd1 96.494(11) 5 13_556 ? Ga2 Nd1 Nd1 145.826(6) 5_455 13_556 ? Ga2 Nd1 Nd1 52.382(7) . 13_556 ? Nd1 Nd1 Nd1 104.764(14) 13_455 13_556 ? Nd1 Nd1 Nd1 68.127(10) 13 13_556 ? Nd1 Nd1 Nd1 68.123(10) 13_456 13_556 ? Ga2 Ga2 Ga2 113.17(4) 9 9_556 ? Ga2 Ga2 Nd1 138.540(8) 9 13_556 ? Ga2 Ga2 Nd1 69.438(11) 9_556 13_556 ? Ga2 Ga2 Nd1 69.438(11) 9 13_455 ? Ga2 Ga2 Nd1 138.540(8) 9_556 13_455 ? Nd1 Ga2 Nd1 137.61(2) 13_556 13_455 ? Ga2 Ga2 Nd1 138.540(8) 9 13_456 ? Ga2 Ga2 Nd1 69.438(11) 9_556 13_456 ? Nd1 Ga2 Nd1 82.486(12) 13_556 13_456 ? Nd1 Ga2 Nd1 82.491(13) 13_455 13_456 ? Ga2 Ga2 Nd1 69.438(10) 9 13 ? Ga2 Ga2 Nd1 138.540(8) 9_556 13 ? Nd1 Ga2 Nd1 82.491(12) 13_556 13 ? Nd1 Ga2 Nd1 82.486(12) 13_455 13 ? Nd1 Ga2 Nd1 137.61(2) 13_456 13 ? Ga2 Ga2 Nd1 64.899(17) 9 5_445 ? Ga2 Ga2 Nd1 64.900(17) 9_556 5_445 ? Nd1 Ga2 Nd1 134.338(10) 13_556 5_445 ? Nd1 Ga2 Nd1 81.847(10) 13_455 5_445 ? Nd1 Ga2 Nd1 81.847(10) 13_456 5_445 ? Nd1 Ga2 Nd1 134.338(11) 13 5_445 ? Ga2 Ga2 Nd1 64.899(17) 9 5_545 ? Ga2 Ga2 Nd1 64.899(17) 9_556 5_545 ? Nd1 Ga2 Nd1 81.847(10) 13_556 5_545 ? Nd1 Ga2 Nd1 134.338(11) 13_455 5_545 ? Nd1 Ga2 Nd1 134.338(10) 13_456 5_545 ? Nd1 Ga2 Nd1 81.847(10) 13 5_545 ? Nd1 Ga2 Nd1 79.229(16) 5_445 5_545 ? Ga2 Ga2 Nd1 123.41(2) 9 . ? Ga2 Ga2 Nd1 123.41(2) 9_556 . ? Nd1 Ga2 Nd1 68.804(10) 13_556 . ? Nd1 Ga2 Nd1 68.804(10) 13_455 . ? Nd1 Ga2 Nd1 68.804(10) 13_456 . ? Nd1 Ga2 Nd1 68.804(10) 13 . ? Nd1 Ga2 Nd1 140.385(8) 5_445 . ? Nd1 Ga2 Nd1 140.385(8) 5_545 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nd1 Ga2 3.1744(4) 13_556 ? Nd1 Ga2 3.1744(4) 13_455 ? Nd1 Ga2 3.1744(4) 13_456 ? Nd1 Ga2 3.1744(4) 13 ? Nd1 Ga2 3.2821(5) 5 ? Nd1 Ga2 3.2821(5) 5_455 ? Nd1 Ga2 3.4285(7) . ? Nd1 Nd1 3.7365(4) 13_455 ? Nd1 Nd1 3.7365(4) 13 ? Nd1 Nd1 3.7365(4) 13_456 ? Nd1 Nd1 3.7365(4) 13_556 ? Ga2 Ga2 2.5072(6) 9 ? Ga2 Ga2 2.5072(6) 9_556 ?