#------------------------------------------------------------------------------ #$Date: 2023-10-11 05:12:56 +0300 (Wed, 11 Oct 2023) $ #$Revision: 286892 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022910.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_2022910 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.8040 _cell_length_b 12.4631 _cell_length_c 19.4486 _exptl_crystal_F_000 2784.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file yz20402sup2.hkl _cod_data_source_block 2 _shelx_title ' Zittau in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1667.69 _shelx_f_squared_multiplier 1.000 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, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 1157814.25 1293603.75 11189.53 o 4 0 0 2423090.50 2688348.75 33095.02 o 6 0 0 918026.31 1020750.31 10783.24 o 8 0 0 567748.44 603824.31 8458.25 o 10 0 0 196968.47 202527.14 4785.95 o 12 0 0 38508.97 38050.26 2144.86 o 14 0 0 35677.60 39284.36 2342.79 o 16 0 0 2229.91 2954.75 1254.06 o 18 0 0 2017.68 2120.01 2364.28 o 2 1 0 4703.59 4079.63 196.38 o 4 1 0 114766.71 107774.98 1420.82 o 6 1 0 18556.57 16756.06 744.25 o 8 1 0 131801.02 116725.73 2242.54 o 10 1 0 9649.68 9445.15 749.55 o 12 1 0 71473.99 63401.18 2014.59 o 14 1 0 1489.93 1308.62 631.43 o 16 1 0 10779.69 11740.54 1330.94 o 18 1 0 48.52 -367.38 1012.76 o 0 2 0 835.72 2210.86 225.59 o 2 2 0 222.42 953.68 161.08 o 4 2 0 1222.84 1310.46 237.35 o 6 2 0 1294.55 1254.75 315.45 o 8 2 0 25.48 379.18 324.22 o 10 2 0 161.57 -69.57 425.45 o 12 2 0 432.97 442.49 489.35 o 14 2 0 114.63 1319.52 628.84 o 16 2 0 269.98 -74.05 864.89 o 18 2 0 60.16 799.56 1038.31 o 2 3 0 15779.43 11783.81 318.77 o 4 3 0 104794.09 91978.91 1169.61 o 6 3 0 7883.75 6171.35 415.93 o 8 3 0 170288.27 150730.77 2039.74 o 10 3 0 12426.97 11871.83 673.12 o 12 3 0 72379.24 68386.72 1965.85 o 14 3 0 2540.86 3584.48 749.49 o 16 3 0 12018.31 14162.28 1446.61 o 18 3 0 22.93 -510.13 1121.89 o 0 4 0 2781181.00 3045573.25 38226.11 o 2 4 0 843761.31 899013.00 7026.34 o 4 4 0 1433231.88 1532227.38 12923.47 o 6 4 0 542268.25 571640.56 5041.53 o 8 4 0 440737.50 457620.09 4335.16 o 10 4 0 143278.42 145115.25 2557.06 o 12 4 0 29753.81 30794.14 1262.82 o 14 4 0 24122.20 26275.24 1405.30 o 16 4 0 2779.71 4904.78 968.00 o 18 4 0 1268.65 1877.47 1185.59 o 2 5 0 259.53 307.05 162.38 o 4 5 0 37897.33 33137.16 750.31 o 6 5 0 11940.31 8547.14 555.74 o 8 5 0 48146.12 44104.54 1333.97 o 10 5 0 2601.23 1220.82 559.72 o 12 5 0 33131.16 30570.78 1493.27 o 14 5 0 114.03 1349.02 693.97 o 16 5 0 4019.09 5579.81 1086.59 o 18 5 0 67.46 -1227.05 1227.05 o 0 6 0 369.69 742.95 346.33 o 2 6 0 458.60 584.49 196.04 o 4 6 0 154.23 44.08 244.96 o 6 6 0 2359.45 1584.06 315.12 o 8 6 0 228.66 252.49 481.19 o 10 6 0 992.00 839.81 484.86 o 12 6 0 2535.03 1858.76 654.20 o 14 6 0 926.98 1911.52 964.70 o 16 6 0 1589.33 2500.89 1105.38 o 18 6 0 316.62 1109.55 1326.71 o 2 7 0 11781.41 10027.75 558.42 o 4 7 0 60301.11 62713.96 1241.17 o 6 7 0 10816.63 10248.87 565.35 o 8 7 0 126727.72 128502.45 2668.38 o 10 7 0 14320.69 14420.57 1150.20 o 12 7 0 57582.46 60335.79 2262.68 o 14 7 0 3341.76 3410.47 895.44 o 16 7 0 11226.85 15813.07 1519.66 o 0 8 0 1216929.88 1291469.38 14808.67 o 2 8 0 621159.69 626759.38 5332.67 o 4 8 0 834843.81 876767.69 7969.35 o 6 8 0 313686.00 328374.00 4236.92 o 8 8 0 289008.59 301396.88 4391.48 o 10 8 0 88062.63 85544.16 2683.58 o 12 8 0 26944.53 26261.82 1721.65 o 14 8 0 14268.30 13257.41 1325.87 o 16 8 0 1338.73 2070.87 1017.21 o 2 9 0 37.59 317.82 322.52 o 4 9 0 12984.84 12830.06 692.64 o 6 9 0 3650.08 2906.01 531.05 o 8 9 0 20378.57 19045.70 1198.23 o 10 9 0 1091.24 1417.33 900.83 o 12 9 0 12906.95 12789.05 1321.37 o 14 9 0 276.39 -1016.31 1106.16 o 16 9 0 1749.91 701.64 1102.97 o 0 10 0 3132.13 1860.74 856.22 o 2 10 0 839.18 632.60 429.83 o 4 10 0 323.34 -53.78 516.60 o 6 10 0 1960.34 1912.43 615.72 o 8 10 0 344.19 1852.69 1088.49 o 10 10 0 2330.98 621.39 1024.22 o 12 10 0 3096.53 3291.06 1087.83 o 14 10 0 2128.05 1653.77 1073.48 o 2 11 0 7741.40 7713.38 719.34 o 4 11 0 38221.14 40662.21 1731.13 o 6 11 0 14198.32 13888.57 1243.43 o 8 11 0 85192.44 91804.87 3075.80 o 10 11 0 17108.24 18348.92 1657.08 o 12 11 0 46267.66 50875.88 2935.35 o 14 11 0 4349.98 6207.70 1254.92 o 0 12 0 571739.38 600211.06 11328.58 o 2 12 0 378413.56 385130.97 6038.18 o 4 12 0 453061.88 474555.91 7499.07 o 6 12 0 187959.94 183164.03 4825.24 o 8 12 0 161447.30 156705.94 4374.60 o 10 12 0 59282.69 60174.97 3051.68 o 12 12 0 19874.21 14791.52 1735.33 o 2 13 0 3.88 638.03 872.22 o 4 13 0 3951.03 2091.62 1177.83 o 6 13 0 930.19 2044.22 1135.43 o 8 13 0 6062.18 4247.08 1501.72 o 10 13 0 362.44 -681.64 1311.77 o 12 13 0 2812.07 2996.83 1927.60 o 0 14 0 2496.87 700.87 1381.48 o 2 14 0 862.88 1349.31 1135.40 o 4 14 0 7.98 -227.98 1239.56 o 6 14 0 1190.80 916.72 1257.42 o 8 14 0 703.71 2924.57 1316.31 o 10 14 0 3034.29 3613.40 1468.93 o 2 15 0 3185.64 5772.32 1454.39 o 4 15 0 21004.31 20807.31 2261.52 o 6 15 0 11745.79 13996.11 2151.51 o 8 15 0 44129.61 53436.11 3362.63 o 0 16 0 246154.33 250747.75 14690.49 o 2 16 0 160126.39 157995.17 6841.28 o 4 16 0 202504.84 199730.09 7766.91 o 1 1 1 51.93 106.84 99.64 o 2 1 1 9038.12 7139.94 174.07 o 3 1 1 26084.92 23698.45 338.95 o 4 1 1 115140.33 102638.90 901.43 o 5 1 1 38491.91 36921.68 591.13 o 6 1 1 50366.18 44628.98 780.56 o 7 1 1 75948.26 68672.35 1094.48 o 8 1 1 167091.84 155811.06 1967.34 o 9 1 1 48507.14 46410.88 1081.90 o 10 1 1 34381.94 35123.55 912.04 o 11 1 1 50511.93 47214.11 1087.21 o 12 1 1 100743.48 100311.30 1702.05 o 13 1 1 33864.91 30878.60 994.79 o 14 1 1 16251.32 17234.14 843.21 o 15 1 1 16808.72 16588.41 872.81 o 16 1 1 29406.64 31093.34 1348.43 o 17 1 1 11939.81 10587.80 994.23 o 18 1 1 3974.04 3942.74 811.81 o 19 1 1 2202.90 2840.87 946.41 o 0 2 1 44807.96 48518.27 593.29 o 1 2 1 5464.43 6175.31 146.79 o 2 2 1 9069.45 8484.62 178.07 o 3 2 1 34220.26 39372.29 420.58 o 4 2 1 74778.63 80414.96 726.78 o 5 2 1 14414.94 13772.07 359.35 o 6 2 1 28216.22 34832.24 631.03 o 7 2 1 14304.83 19209.65 524.57 o 8 2 1 1498.30 2384.16 281.47 o 9 2 1 519.64 452.10 267.22 o 10 2 1 29324.74 32908.77 862.82 o 11 2 1 23755.25 27330.37 831.72 o 12 2 1 39122.87 44233.65 1101.08 o 13 2 1 8124.87 8702.64 600.13 o 14 2 1 23408.81 28216.83 1005.70 o 15 2 1 27231.52 26372.88 1084.12 o 16 2 1 61689.82 65411.84 1896.48 o 17 2 1 13171.09 11982.55 974.76 o 18 2 1 8448.11 9704.21 1042.09 o 19 2 1 13165.99 11888.74 1557.57 o 1 3 1 32.91 357.46 114.06 o 2 3 1 8048.14 6937.34 179.62 o 3 3 1 40590.28 38187.97 421.73 o 4 3 1 88819.99 81851.80 745.26 o 5 3 1 20911.67 22661.04 447.50 o 6 3 1 20739.77 18704.37 444.27 o 7 3 1 60419.54 58887.25 866.21 o 8 3 1 143929.20 135079.86 1508.89 o 9 3 1 56769.46 55501.01 986.58 o 10 3 1 29072.17 26702.40 677.34 o 11 3 1 38098.19 36833.08 915.60 o 12 3 1 75706.40 73781.94 1421.69 o 13 3 1 34569.73 33762.01 1057.76 o 14 3 1 15061.70 15085.38 780.48 o 15 3 1 16406.41 14224.13 840.02 o 16 3 1 25655.23 24902.46 1159.24 o 17 3 1 11970.09 11011.41 943.64 o 18 3 1 3924.29 3967.64 854.11 o 19 3 1 3147.57 1282.29 932.17 o 0 4 1 9093.52 7084.03 267.05 o 1 4 1 4609.27 3419.79 167.24 o 2 4 1 958.78 718.33 121.27 o 3 4 1 2293.10 2546.00 165.54 o 4 4 1 3418.43 2894.63 179.66 o 5 4 1 1940.48 2290.21 224.79 o 6 4 1 1337.86 1362.93 199.55 o 7 4 1 1505.54 1483.81 206.51 o 8 4 1 349.90 365.66 244.63 o 9 4 1 10.87 343.85 217.31 o 10 4 1 40.59 298.60 230.31 o 11 4 1 125.09 1037.40 344.06 o 12 4 1 0.28 148.85 398.85 o 13 4 1 0.01 271.95 426.22 o 14 4 1 4.94 208.63 438.16 o 15 4 1 68.75 23.59 537.26 o 16 4 1 234.24 -559.91 618.63 o 17 4 1 11.43 -200.44 682.91 o 18 4 1 8.65 359.53 838.32 o 19 4 1 110.76 1415.90 923.24 o 1 5 1 1212.86 693.46 139.15 o 2 5 1 1861.63 1739.46 146.13 o 3 5 1 27558.15 25723.14 444.85 o 4 5 1 80891.02 77155.72 859.58 o 5 5 1 42029.40 41372.27 634.36 o 6 5 1 31345.80 30386.53 655.72 o 7 5 1 68957.20 66662.52 1025.68 o 8 5 1 124945.83 121283.02 1561.71 o 9 5 1 40121.54 37870.13 819.75 o 10 5 1 16788.88 16410.17 610.51 o 11 5 1 54391.29 52430.22 1224.22 o 12 5 1 85711.00 85492.05 1752.45 o 13 5 1 29583.19 29774.12 1099.77 o 14 5 1 7793.43 7696.72 630.01 o 15 5 1 16533.71 14071.07 861.28 o 16 5 1 21522.67 21698.58 1188.35 o 17 5 1 11048.46 10062.52 941.05 o 18 5 1 1966.58 1911.38 825.90 o 0 6 1 36530.25 37936.24 862.64 o 1 6 1 30701.23 28466.26 484.91 o 2 6 1 20844.34 24875.55 476.97 o 3 6 1 14534.18 13644.11 361.90 o 4 6 1 15147.72 15069.75 390.49 o 5 6 1 16835.91 15083.82 445.82 o 6 6 1 28342.72 31554.98 656.24 o 7 6 1 1651.75 2316.18 294.55 o 8 6 1 8026.40 8828.84 446.28 o 9 6 1 79.78 353.36 309.76 o 10 6 1 27381.05 28186.89 863.80 o 11 6 1 12715.54 13500.11 709.27 o 12 6 1 43698.25 45915.25 1346.79 o 13 6 1 7333.80 7488.25 631.93 o 14 6 1 20747.53 23150.58 1094.02 o 15 6 1 18791.13 19054.34 1046.38 o 16 6 1 53082.48 60595.75 1887.02 o 17 6 1 11120.10 8727.57 1013.91 o 18 6 1 9106.41 8920.13 1139.80 o 1 7 1 407.27 427.01 163.73 o 2 7 1 4603.95 4380.68 245.80 o 3 7 1 18439.89 18298.88 418.96 o 4 7 1 43407.68 42439.55 697.59 o 5 7 1 15666.56 14641.04 463.08 o 6 7 1 12828.61 12045.87 470.83 o 7 7 1 32361.33 31602.79 802.18 o 8 7 1 82774.76 82159.35 1471.91 o 9 7 1 41406.89 43262.88 1126.96 o 10 7 1 20487.68 20001.38 840.68 o 11 7 1 25033.10 24300.98 1059.25 o 12 7 1 49659.50 50134.63 1526.96 o 13 7 1 26716.89 24768.72 1118.02 o 14 7 1 11285.16 11020.97 830.33 o 15 7 1 12271.10 12303.64 898.27 o 16 7 1 17985.21 18491.81 1131.17 o 17 7 1 10080.03 9067.11 1083.17 o 0 8 1 16839.41 13391.16 604.20 o 1 8 1 9245.97 7551.37 331.96 o 2 8 1 3283.77 3041.04 305.19 o 3 8 1 7092.72 7394.78 321.95 o 4 8 1 9922.33 8568.41 336.59 o 5 8 1 5450.73 4860.86 324.96 o 6 8 1 2005.46 2351.55 255.25 o 7 8 1 2165.55 2300.81 341.61 o 8 8 1 1435.21 1444.83 353.76 o 9 8 1 570.66 805.44 462.42 o 10 8 1 146.15 518.91 440.99 o 11 8 1 48.88 342.78 522.87 o 12 8 1 0.11 530.52 558.24 o 13 8 1 13.04 -27.18 559.45 o 14 8 1 2.08 -137.89 683.94 o 15 8 1 191.29 31.87 716.70 o 16 8 1 637.29 102.06 925.01 o 17 8 1 87.20 659.80 849.39 o 1 9 1 242.52 168.02 168.55 o 2 9 1 1005.06 1185.82 267.47 o 3 9 1 15930.65 16605.62 499.25 o 4 9 1 51296.75 48182.71 912.97 o 5 9 1 26561.28 27444.03 796.18 o 6 9 1 17572.71 18648.85 659.21 o 7 9 1 41380.85 45556.80 1104.61 o 8 9 1 89214.85 88232.68 1811.63 o 9 9 1 29856.27 32601.17 1114.95 o 10 9 1 12497.33 12596.02 861.26 o 11 9 1 33676.52 36809.48 1410.88 o 12 9 1 64636.75 68459.03 2127.37 o 13 9 1 22194.87 19795.65 1170.68 o 14 9 1 7253.44 7598.35 871.97 o 15 9 1 10357.52 8308.84 951.52 o 16 9 1 15289.36 13992.16 1204.98 o 0 10 1 47844.61 46602.73 1217.56 o 1 10 1 11029.69 12056.26 506.13 o 2 10 1 5339.44 5788.26 412.95 o 3 10 1 2243.57 2834.86 412.00 o 4 10 1 14545.46 14225.28 671.03 o 5 10 1 4883.76 4214.14 426.74 o 6 10 1 6864.77 6928.55 582.56 o 7 10 1 450.33 719.33 470.14 o 8 10 1 2248.82 2275.80 538.30 o 9 10 1 664.59 1011.33 562.61 o 10 10 1 10605.78 10863.12 874.49 o 11 10 1 7001.99 8118.85 1010.70 o 12 10 1 25542.27 24569.54 1342.99 o 13 10 1 7020.49 7006.24 1028.05 o 14 10 1 10462.02 9208.10 991.77 o 15 10 1 11417.70 11238.84 1051.92 o 1 11 1 345.14 1051.01 376.45 o 2 11 1 2629.76 1984.78 395.71 o 3 11 1 6549.40 7782.38 555.12 o 4 11 1 18589.65 18375.95 815.45 o 5 11 1 7757.12 8323.82 621.83 o 6 11 1 8989.96 8247.22 712.59 o 7 11 1 14812.40 16008.47 946.18 o 8 11 1 41196.30 42576.11 1565.33 o 9 11 1 18434.73 17812.72 1094.89 o 10 11 1 13687.65 13461.35 1000.30 o 11 11 1 15370.05 15979.58 1117.49 o 12 11 1 32314.21 32127.21 1593.16 o 13 11 1 13488.70 10317.07 983.40 o 14 11 1 7958.11 8314.11 1032.42 o 0 12 1 16997.20 15462.40 1257.92 o 1 12 1 8890.79 9240.44 712.81 o 2 12 1 6177.16 6104.63 618.19 o 3 12 1 9099.33 7893.52 653.31 o 4 12 1 13177.87 12400.19 847.04 o 5 12 1 6257.65 5919.45 730.38 o 6 12 1 2401.91 2478.74 667.02 o 7 12 1 1677.02 2976.26 740.59 o 8 12 1 2056.74 2379.91 696.35 o 9 12 1 1404.48 1709.26 677.00 o 10 12 1 383.13 1337.78 717.21 o 11 12 1 37.94 569.56 780.83 o 12 12 1 11.41 185.44 1096.40 o 13 12 1 14.96 -28.10 921.42 o 1 13 1 56.20 -105.07 687.21 o 2 13 1 780.24 632.74 606.05 o 3 13 1 8557.44 6949.59 812.80 o 4 13 1 30017.34 31200.91 1693.03 o 5 13 1 12032.05 11152.23 1006.07 o 6 13 1 9161.75 7753.96 902.95 o 7 13 1 21332.18 21816.11 1369.42 o 8 13 1 52466.47 57882.18 2340.60 o 9 13 1 17295.18 14847.09 1354.08 o 10 13 1 8161.79 8278.97 1185.58 o 11 13 1 16828.62 13296.34 1343.97 o 12 13 1 35412.42 37686.19 2074.13 o 0 14 1 18810.49 19300.00 1897.40 o 1 14 1 3990.99 5025.97 874.61 o 2 14 1 2726.46 2713.23 715.01 o 3 14 1 552.23 1758.05 1077.84 o 4 14 1 3992.89 3956.53 955.49 o 5 14 1 726.66 2026.56 910.40 o 6 14 1 3711.88 4155.45 946.63 o 7 14 1 139.48 594.31 879.18 o 8 14 1 1113.31 837.90 982.35 o 9 14 1 686.38 1990.05 1069.40 o 10 14 1 7500.67 6007.86 1304.64 o 1 15 1 356.80 799.89 871.91 o 2 15 1 1272.48 1532.84 1005.25 o 3 15 1 2051.81 1475.68 984.25 o 4 15 1 6668.22 6034.75 1079.98 o 5 15 1 3614.35 2365.35 896.77 o 6 15 1 5019.30 5930.77 1244.72 o 7 15 1 6289.77 7488.41 1057.46 o 8 15 1 15999.83 16375.11 1611.88 o 0 16 1 12974.82 7685.85 2502.87 o 1 16 1 7633.85 6154.11 1216.39 o 2 16 1 5096.72 5256.73 1262.47 o 3 16 1 7382.24 5657.70 1197.25 o 4 16 1 10594.81 10564.68 1787.34 o 5 16 1 5593.79 7423.43 1346.56 o 0 0 2 72239.46 68173.37 4497.91 o 1 0 2 1479210.75 1555558.12 12235.78 o 3 0 2 655003.88 735431.81 4884.07 o 4 0 2 50921.29 54770.48 728.07 o 5 0 2 802012.56 887734.75 10357.45 o 6 0 2 9270.60 9533.91 533.27 o 7 0 2 429527.25 463612.56 4799.15 o 8 0 2 439.03 782.04 395.43 o 9 0 2 238642.61 241880.36 3507.06 o 10 0 2 313.62 -13.31 389.08 o 11 0 2 45841.34 49267.58 1516.46 o 12 0 2 8051.72 7690.39 692.79 o 13 0 2 29708.12 31439.12 1307.48 o 14 0 2 122.45 268.96 610.96 o 15 0 2 462.80 946.18 798.17 o 16 0 2 8763.28 10978.48 1384.83 o 17 0 2 7.29 1833.69 1099.44 o 18 0 2 336.31 2166.20 1075.93 o 19 0 2 3377.82 8652.72 1541.30 o 1 1 2 1150.12 1615.17 101.43 o 2 1 2 124.87 127.37 109.26 o 3 1 2 22484.63 19960.21 307.12 o 4 1 2 13464.02 10121.99 244.06 o 5 1 2 11169.42 7773.56 299.42 o 6 1 2 819.59 1410.77 267.38 o 7 1 2 35587.60 29862.61 677.38 o 8 1 2 23843.93 21208.52 669.42 o 9 1 2 18068.91 14949.71 607.59 o 10 1 2 3185.56 2498.33 366.99 o 11 1 2 17321.93 15916.81 682.80 o 12 1 2 12655.90 11952.18 604.18 o 13 1 2 12090.12 13124.09 615.68 o 14 1 2 1590.73 1093.59 409.15 o 15 1 2 846.81 1229.76 528.32 o 16 1 2 1609.78 2958.46 741.63 o 17 1 2 2088.21 2823.21 741.41 o 18 1 2 136.85 256.40 856.02 o 19 1 2 479.34 1023.20 1001.56 o 0 2 2 1.15 531.67 157.89 o 1 2 2 100.86 644.75 109.95 o 2 2 2 9.55 484.15 115.19 o 3 2 2 17.22 713.88 151.11 o 4 2 2 5.51 346.23 145.34 o 5 2 2 1.21 257.76 162.84 o 6 2 2 7.46 171.07 160.59 o 7 2 2 1001.99 1070.58 204.36 o 8 2 2 1.09 458.15 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