#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018489.hkl $ #------------------------------------------------------------------------------ # # 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_2018489_Fobs loop_ _publ_author_name 'Oshchapovsky, Igor' 'Pavlyuk, Volodymyr' 'Dmytriv, Grygoriy' 'Griffin, Alexandra' _publ_section_title ; Lanthanum tetrazinc, LaZn~4~ ; _journal_coeditor_code BI3038 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i37 _journal_page_last i40 _journal_volume 68 _journal_year 2012 _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.3396 _cell_length_b 10.3116 _cell_length_c 6.1221 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7715 _cod_data_source_file bi3038Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' La6Zn3Sn_fin in Cmcm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 488.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 39466.35 41026.03 916.59 o 4 0 0 126197.43 117427.19 1579.01 o 6 0 0 18039.60 17963.99 1095.77 o 8 0 0 8898.01 8553.19 1027.41 o 1 1 0 15.68 17.18 18.11 o 3 1 0 14467.33 13929.62 441.81 o 5 1 0 4312.16 4376.28 337.85 o 7 1 0 4357.64 4535.14 472.84 o 0 2 0 157.67 175.60 38.55 o 2 2 0 125969.02 142557.69 1415.28 o 4 2 0 1513.85 1339.44 157.74 o 6 2 0 13139.59 12172.60 561.03 o 8 2 0 2892.25 2936.50 438.92 o 1 3 0 1913.19 1862.99 74.39 o 3 3 0 6441.76 6664.41 346.09 o 5 3 0 7271.99 6901.88 407.54 o 7 3 0 2223.79 2496.77 419.68 o 0 4 0 35959.13 36052.03 952.68 o 2 4 0 24117.92 26691.36 461.27 o 4 4 0 7921.82 7288.75 256.94 o 6 4 0 179.62 127.56 80.93 o 1 5 0 1378.53 1202.09 77.11 o 3 5 0 5450.64 5828.29 255.10 o 5 5 0 4600.11 4174.05 287.60 o 7 5 0 2978.64 2574.42 251.64 o 0 6 0 3178.55 3402.09 250.66 o 2 6 0 50500.68 51853.40 623.78 o 4 6 0 6.59 6.33 58.81 o 6 6 0 5782.50 5553.54 314.37 o 1 7 0 27197.89 26375.99 906.52 o 3 7 0 2681.39 2140.53 169.35 o 5 7 0 20720.43 21831.82 603.19 o 7 7 0 90.31 88.35 195.71 o 0 8 0 75497.38 77505.77 1370.10 o 2 8 0 738.51 855.92 131.24 o 4 8 0 26708.15 24345.46 551.09 o 6 8 0 2526.93 2608.57 303.71 o 1 9 0 17584.23 19214.70 571.97 o 3 9 0 32652.49 32214.28 594.66 o 5 9 0 1800.77 2083.77 298.87 o 0 10 0 1446.97 1297.48 188.92 o 2 10 0 20537.56 20546.94 768.93 o 4 10 0 3.01 4.34 45.81 o 1 11 0 2977.49 2756.31 236.90 o 3 11 0 43.23 40.66 80.23 o 0 12 0 11160.40 13820.04 1048.39 o 2 12 0 1724.54 1876.76 484.46 o 1 13 0 6.54 6.91 153.26 o 1 1 1 1729.79 2015.76 62.84 o 3 1 1 1227.53 1414.66 90.52 o 5 1 1 972.41 914.81 103.45 o 7 1 1 723.57 724.79 114.03 o 0 2 1 1270.04 1298.52 58.17 o 2 2 1 909.28 964.78 53.82 o 4 2 1 518.08 452.04 54.50 o 6 2 1 242.23 233.54 67.21 o 8 2 1 100.82 83.97 103.58 o 1 3 1 81203.74 84785.87 426.59 o 3 3 1 49300.59 48743.69 1570.75 o 5 3 1 22829.47 20128.76 771.02 o 7 3 1 8699.09 9063.95 433.84 o 0 4 1 22261.06 23484.18 752.41 o 2 4 1 17644.48 17135.75 762.89 o 4 4 1 9099.96 9007.39 573.88 o 6 4 1 3765.91 3863.03 233.28 o 1 5 1 55372.77 56089.91 355.20 o 3 5 1 36325.07 36885.80 388.96 o 5 5 1 17473.51 15046.57 982.89 o 7 5 1 6997.07 7085.33 586.99 o 0 6 1 8387.28 7555.16 245.37 o 2 6 1 6591.42 6976.50 165.74 o 4 6 1 4052.29 3451.58 174.39 o 6 6 1 1870.59 1997.15 199.62 o 1 7 1 2678.97 2948.25 98.89 o 3 7 1 2067.22 1849.16 94.38 o 5 7 1 1418.44 1177.31 199.40 o 0 8 1 225.80 165.37 36.65 o 2 8 1 92.96 133.20 24.51 o 4 8 1 15.52 10.43 26.61 o 6 8 1 7.68 9.83 47.16 o 1 9 1 880.77 1102.91 79.10 o 3 9 1 776.40 822.78 95.22 o 5 9 1 496.09 391.78 66.53 o 0 10 1 3464.06 2837.23 153.95 o 2 10 1 2850.50 2930.74 397.79 o 4 10 1 2100.05 1842.05 138.34 o 1 11 1 2100.47 2325.50 153.57 o 3 11 1 1531.52 1318.04 133.45 o 0 12 1 16269.75 17440.79 805.76 o 2 12 1 14426.79 15660.75 1463.33 o 1 13 1 355.82 298.23 112.30 o 0 0 2 34670.49 37816.14 559.42 o 2 0 2 238740.28 244489.78 2670.33 o 4 0 2 24044.08 25812.35 965.09 o 6 0 2 31492.25 29157.20 1540.74 o 1 1 2 4897.07 4513.60 90.89 o 3 1 2 2867.92 2252.63 372.70 o 5 1 2 8604.73 7930.32 391.56 o 7 1 2 1556.83 1923.67 201.15 o 0 2 2 135270.83 146865.61 1038.92 o 2 2 2 80.29 82.94 28.28 o 4 2 2 39444.23 35020.50 1204.22 o 6 2 2 3037.23 3678.01 362.71 o 1 3 2 876.47 705.41 38.57 o 3 3 2 6204.95 5699.94 273.02 o 5 3 2 4406.26 4739.67 250.89 o 7 3 2 2805.72 3255.88 283.03 o 0 4 2 28079.67 31058.73 1622.90 o 2 4 2 18708.15 22408.41 537.05 o 4 4 2 4242.79 4171.00 176.90 o 6 4 2 1386.39 1288.28 129.12 o 1 5 2 723.27 818.74 44.34 o 3 5 2 4217.69 3953.50 129.73 o 5 5 2 4837.01 4023.66 421.24 o 7 5 2 1436.58 1566.02 166.30 o 0 6 2 55101.97 59872.29 727.04 o 2 6 2 855.97 973.87 61.01 o 4 6 2 17724.26 16802.99 238.78 o 6 6 2 780.85 688.76 109.87 o 1 7 2 10309.42 10072.11 277.20 o 3 7 2 25900.35 22876.13 968.67 o 5 7 2 391.25 406.86 69.95 o 0 8 2 392.82 471.45 27.58 o 2 8 2 47679.41 50486.27 642.83 o 4 8 2 1768.01 1643.31 123.28 o 6 8 2 7196.30 6971.14 436.11 o 1 9 2 26232.73 28391.42 606.05 o 3 9 2 5594.22 5590.82 586.65 o 5 9 2 18542.45 15593.35 485.41 o 0 10 2 22588.08 24820.14 704.62 o 2 10 2 470.94 479.89 79.63 o 4 10 2 7982.50 7020.82 436.73 o 1 11 2 412.49 513.85 98.45 o 3 11 2 4832.08 4100.04 235.95 o 0 12 2 2172.81 1884.43 289.39 o 2 12 2 7174.41 6861.20 407.44 o 1 1 3 1154.89 1231.51 49.01 o 3 1 3 998.89 1227.41 76.16 o 5 1 3 902.59 1114.04 128.82 o 7 1 3 614.09 560.47 113.86 o 0 2 3 712.71 888.73 64.83 o 2 2 3 675.46 619.21 35.62 o 4 2 3 370.20 420.19 47.18 o 6 2 3 200.06 206.11 66.59 o 1 3 3 50144.29 43184.88 357.40 o 3 3 3 33710.80 39401.78 1707.13 o 5 3 3 16480.95 15294.82 522.86 o 7 3 3 6773.81 7110.32 649.61 o 0 4 3 14653.13 12906.49 281.79 o 2 4 3 11168.01 11796.09 375.18 o 4 4 3 6605.90 5876.50 208.18 o 6 4 3 2773.38 3180.50 295.68 o 1 5 3 37173.61 37406.75 368.84 o 3 5 3 25163.36 27956.82 846.57 o 5 5 3 13285.56 12089.37 1055.11 o 0 6 3 5312.94 6015.11 332.90 o 2 6 3 5051.83 4380.39 181.03 o 4 6 3 2848.81 2565.77 138.64 o 6 6 3 1481.08 1378.20 146.56 o 1 7 3 2088.44 2047.16 100.31 o 3 7 3 1821.83 2019.58 173.20 o 5 7 3 1062.89 1159.41 135.87 o 0 8 3 34.38 50.52 39.83 o 2 8 3 67.79 58.94 22.18 o 4 8 3 1.22 1.46 29.25 o 1 9 3 771.71 876.71 125.39 o 3 9 3 563.59 773.79 93.10 o 5 9 3 482.40 314.32 111.29 o 0 10 3 2385.82 3022.37 342.96 o 2 10 3 2574.23 2046.37 210.55 o 4 10 3 1545.91 1766.73 186.00 o 1 11 3 1554.75 1530.32 199.54 o 3 11 3 1299.47 1238.83 212.42 o 0 12 3 13224.15 11400.22 1085.16 o 0 0 4 157091.19 148354.92 5517.36 o 2 0 4 18468.72 18365.79 395.24 o 4 0 4 58305.50 57214.57 1498.56 o 6 0 4 10450.61 11973.03 664.08 o 1 1 4 1.05 1.09 17.58 o 3 1 4 5503.70 5640.91 511.92 o 5 1 4 1737.12 1760.73 160.80 o 7 1 4 2135.74 2059.76 345.52 o 0 2 4 44.25 56.12 22.10 o 2 2 4 49679.96 46876.27 1335.88 o 4 2 4 1427.68 1677.79 117.17 o 6 2 4 7364.03 7297.16 451.65 o 1 3 4 717.07 722.69 49.22 o 3 3 4 2269.72 2298.94 123.02 o 5 3 4 3315.84 3874.99 208.04 o 0 4 4 14125.42 12684.08 365.94 o 2 4 4 7592.46 6277.91 312.58 o 4 4 4 4144.68 4511.20 472.33 o 6 4 4 22.30 16.74 44.32 o 1 5 4 344.93 279.47 29.89 o 3 5 4 2588.40 2384.03 125.24 o 5 5 4 1794.94 2091.93 162.91 o 0 6 4 595.70 639.68 63.57 o 2 6 4 23151.73 24239.84 868.97 o 4 6 4 93.85 113.97 64.58 o 6 6 4 3323.90 3356.17 697.44 o 1 7 4 13492.65 14615.27 427.84 o 3 7 4 1877.16 2021.82 173.63 o 5 7 4 10998.82 12939.42 465.29 o 0 8 4 35879.86 33518.71 1342.57 o 2 8 4 799.58 922.92 111.59 o 4 8 4 14099.02 17299.36 818.28 o 1 9 4 9847.42 10403.70 542.39 o 3 9 4 17363.98 18984.25 551.91 o 0 10 4 373.52 295.45 138.67 o 2 10 4 10687.57 10643.96 622.63 o 1 11 4 1839.55 2040.07 291.88 o 1 1 5 900.09 823.98 55.18 o 3 1 5 871.80 865.50 65.61 o 5 1 5 688.32 811.91 121.87 o 0 2 5 467.29 388.73 52.71 o 2 2 5 333.22 358.46 47.26 o 4 2 5 258.89 199.08 100.86 o 6 2 5 125.23 153.04 95.96 o 1 3 5 24486.16 22748.00 410.77 o 3 3 5 17302.04 18569.86 842.38 o 5 3 5 9580.32 11615.99 573.66 o 0 4 5 6524.95 7707.65 399.50 o 2 4 5 5989.11 5397.93 184.96 o 4 4 5 3380.21 3885.98 321.86 o 1 5 5 18935.68 17550.73 232.04 o 3 5 5 14064.40 12848.66 718.35 o 5 5 5 7404.22 8470.33 389.25 o 0 6 5 3356.87 3081.35 208.64 o 2 6 5 2425.60 3004.13 209.46 o 4 6 5 1832.33 1791.55 167.64 o 1 7 5 1483.07 1288.31 135.18 o 3 7 5 1088.66 1274.66 171.18 o 0 8 5 24.67 22.58 100.05 o 2 8 5 4.45 5.45 74.84 o 4 8 5 1.41 1.23 90.32 o 1 9 5 487.66 432.42 117.21 o 0 10 5 1973.15 1427.64 301.32 o 0 0 6 10151.29 8213.02 424.75 o 2 0 6 48876.26 47614.95 1222.26 o 4 0 6 8249.55 10264.32 2414.77 o 1 1 6 810.78 711.98 47.00 o 3 1 6 409.61 490.47 82.65 o 5 1 6 1875.78 2436.70 283.01 o 0 2 6 26144.25 25057.03 1787.11 o 2 2 6 600.41 457.27 60.15 o 4 2 6 10674.54 12698.32 515.60 o 1 3 6 78.34 97.36 34.75 o 3 3 6 1278.14 1185.47 100.18 o 5 3 6 818.13 1281.43 304.67 o 0 4 6 3065.85 2857.87 203.34 o 2 4 6 4579.09 5342.10 277.38 o 4 4 6 399.49 322.61 67.88 o 1 5 6 295.99 335.01 72.07 o 3 5 6 531.82 436.62 97.89 o 0 6 6 12909.77 15895.52 884.58 o 2 6 6 1.90 1.56 55.24 o 1 7 6 3478.07 3889.45 337.15 o 3 7 6 7377.58 6733.57 966.70 o 0 8 6 554.04 675.30 208.45 o 2 8 6 12963.23 12012.03 1242.86 o 1 1 7 681.47 870.80 64.52 o 3 1 7 589.19 495.96 78.46 o 0 2 7 190.89 180.98 67.78 o 2 2 7 207.06 153.31 49.09 o 1 3 7 10179.08 10657.58 366.94 o 3 3 7 7764.81 7941.75 402.25 o 0 4 7 2964.34 2941.88 353.70 o 2 4 7 2288.30 2602.87 214.16 o 1 5 7 8355.96 9150.48 413.45 o 0 6 7 1242.11 1765.08 432.63 o