#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:48 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180892 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/32/2103242.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_2103242_Fobs loop_ _publ_author_name 'Lehmler, Hans-Joachim' 'Robertson, Larry W.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Z' = 4 structure without obvious pseudosymmetry: implications for the formation of solid-state compounds ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 140 _journal_page_last 147 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.950 _cell_angle_gamma 90.000 _cell_length_a 17.2110 _cell_length_b 11.9620 _cell_length_c 19.6210 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ns0006k00201sup3.hkl _cod_data_source_block k00201 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k00201 in P21/c (142 K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.74 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1 0 0 765.56 730.41 16.60 o 2 0 0 10726.29 10034.32 201.13 o 3 0 0 0.11 0.00 5.52 o 4 0 0 181255.64 191037.84 3608.47 o 5 0 0 21301.43 20798.27 356.76 o 6 0 0 118.86 116.02 11.05 o 7 0 0 1246.01 1143.99 38.69 o 8 0 0 19.83 27.62 16.57 o 9 0 0 533.75 585.67 33.15 o 10 0 0 1530.78 1630.25 60.79 o 11 0 0 0.02 11.05 16.57 o 12 0 0 17.57 16.57 22.10 o 13 0 0 2762.85 2559.01 187.92 o 14 0 0 346.69 364.63 60.77 o 15 0 0 833.62 817.72 104.98 o 16 0 0 285.88 254.13 49.72 o 17 0 0 37.23 165.73 82.87 o 18 0 0 488.68 453.03 154.69 o 19 0 0 8.03 77.34 82.87 o 20 0 0 7.05 116.01 143.64 o 1 1 0 420.56 403.57 7.82 o 2 1 0 6996.71 6508.13 94.32 o 3 1 0 6004.69 5727.35 76.39 o 4 1 0 12796.19 12395.62 176.91 o 5 1 0 121.59 107.80 7.81 o 6 1 0 1154.41 1152.31 23.45 o 7 1 0 771.67 754.27 23.44 o 8 1 0 79.72 52.63 11.72 o 9 1 0 1544.46 1529.75 58.03 o 10 1 0 3241.73 3207.66 83.43 o 11 1 0 2051.18 1946.80 73.94 o 12 1 0 1324.25 1346.91 60.47 o 13 1 0 0.09 0.42 25.17 o 14 1 0 34.32 46.04 29.10 o 15 1 0 1189.42 1115.59 87.84 o 16 1 0 148.04 225.98 99.44 o 17 1 0 524.17 559.64 107.23 o 18 1 0 892.01 845.66 194.74 o 19 1 0 35.85 36.71 60.45 o 20 1 0 224.47 308.95 125.84 o 0 2 0 567.01 511.96 27.36 o 1 2 0 564.66 567.74 13.26 o 2 2 0 3.26 -8.29 8.29 o 3 2 0 1543.48 1542.72 27.37 o 4 2 0 1253.82 1290.81 23.45 o 5 2 0 4319.78 4202.68 62.60 o 6 2 0 1201.10 1112.07 52.50 o 7 2 0 230.81 241.66 13.26 o 8 2 0 732.35 774.60 21.22 o 9 2 0 1130.92 1135.10 38.68 o 10 2 0 444.38 460.21 25.17 o 11 2 0 166.61 164.42 33.15 o 12 2 0 37.19 25.17 22.10 o 13 2 0 53.01 81.49 30.53 o 14 2 0 1068.50 1015.10 69.03 o 15 2 0 187.41 227.05 42.44 o 16 2 0 238.14 314.50 121.54 o 17 2 0 5.05 83.63 48.89 o 18 2 0 162.58 145.59 77.34 o 19 2 0 205.87 292.71 102.72 o 20 2 0 2.79 -9.39 76.96 o 1 3 0 1194.85 1264.67 30.48 o 2 3 0 16446.32 15709.68 274.60 o 3 3 0 1.68 -2.76 11.72 o 4 3 0 2336.07 2340.41 60.82 o 5 3 0 1107.85 1156.97 27.63 o 6 3 0 1709.30 1655.10 44.22 o 7 3 0 28.52 2.76 13.81 o 8 3 0 474.08 426.13 17.26 o 9 3 0 1252.35 1274.16 34.52 o 10 3 0 1319.86 1289.34 47.80 o 11 3 0 1202.72 1147.14 93.94 o 12 3 0 30.29 -4.52 21.22 o 13 3 0 491.36 528.62 42.44 o 14 3 0 32.02 71.45 29.10 o 15 3 0 729.35 897.18 84.89 o 16 3 0 126.69 79.26 43.79 o 17 3 0 34.73 77.52 58.22 o 18 3 0 71.17 43.83 77.34 o 19 3 0 0.86 93.13 94.22 o 0 4 0 21222.04 20760.84 654.25 o 1 4 0 168.55 209.36 30.39 o 2 4 0 7835.18 7617.88 131.00 o 3 4 0 6851.40 6782.45 112.35 o 4 4 0 2132.87 2253.56 40.90 o 5 4 0 199.34 150.03 13.26 o 6 4 0 0.96 10.26 13.81 o 7 4 0 3.13 6.91 14.21 o 8 4 0 2887.02 3126.83 74.63 o 9 4 0 2897.77 3057.47 104.30 o 10 4 0 337.05 344.76 44.20 o 11 4 0 1763.44 1686.06 68.49 o 12 4 0 24.18 23.72 33.03 o 13 4 0 178.49 190.37 88.39 o 14 4 0 851.34 951.72 160.23 o 15 4 0 15.82 75.25 77.34 o 16 4 0 0.14 92.49 56.05 o 17 4 0 256.73 323.73 75.53 o 18 4 0 291.80 215.01 118.78 o 19 4 0 2.30 -5.26 143.64 o 1 5 0 934.26 990.25 38.68 o 2 5 0 652.77 688.11 71.83 o 3 5 0 1139.49 1062.71 85.66 o 4 5 0 106.22 124.56 27.62 o 5 5 0 172.91 143.64 17.26 o 6 5 0 864.30 858.77 44.20 o 7 5 0 1110.61 1177.35 36.97 o 8 5 0 31.76 59.54 17.26 o 9 5 0 15.97 24.61 21.22 o 10 5 0 765.20 768.25 91.17 o 11 5 0 181.94 167.90 24.71 o 12 5 0 88.75 8.59 34.51 o 13 5 0 120.23 93.34 36.96 o 14 5 0 54.18 71.29 40.88 o 15 5 0 0.23 -6.49 77.34 o 16 5 0 0.07 42.67 56.54 o 17 5 0 2.41 -1.25 124.30 o 18 5 0 417.17 593.24 149.45 o 19 5 0 13.70 -24.02 78.60 o 0 6 0 6848.24 7882.49 264.10 o 1 6 0 873.50 965.40 35.77 o 2 6 0 443.72 482.34 25.50 o 3 6 0 249.19 216.91 58.01 o 4 6 0 5187.77 5451.17 129.98 o 5 6 0 117.50 102.46 22.48 o 6 6 0 4817.48 4879.39 157.50 o 7 6 0 600.04 505.74 35.91 o 8 6 0 397.75 369.97 26.52 o 9 6 0 240.75 192.78 23.42 o 10 6 0 1003.24 1067.81 67.62 o 11 6 0 1371.64 1517.21 96.70 o 12 6 0 197.77 125.47 35.91 o 13 6 0 388.62 363.87 47.62 o 14 6 0 279.60 327.45 58.60 o 15 6 0 0.03 -47.78 47.78 o 16 6 0 7.94 98.34 64.35 o 17 6 0 7.88 49.60 81.02 o 18 6 0 44.45 44.55 58.22 o 1 7 0 11083.81 10981.11 254.73 o 2 7 0 589.02 607.76 33.15 o 3 7 0 53.69 11.05 27.62 o 4 7 0 410.59 427.39 32.64 o 5 7 0 37.17 26.35 25.17 o 6 7 0 3735.82 3702.06 138.92 o 7 7 0 692.63 650.75 44.94 o 8 7 0 3284.44 3381.44 138.19 o 9 7 0 636.37 608.93 43.79 o 10 7 0 2594.65 2737.07 145.61 o 11 7 0 24.77 12.28 34.51 o 12 7 0 569.22 559.56 54.83 o 13 7 0 140.81 100.10 46.96 o 14 7 0 56.32 -14.56 42.44 o 15 7 0 559.79 567.46 113.26 o 16 7 0 224.69 248.20 77.34 o 17 7 0 233.75 401.25 133.77 o 0 8 0 188.11 143.64 33.15 o 1 8 0 297.81 314.91 33.15 o 2 8 0 1436.83 1442.27 71.84 o 3 8 0 532.36 535.92 38.67 o 4 8 0 554.73 602.22 44.20 o 5 8 0 36.89 44.20 38.67 o 6 8 0 354.18 292.97 80.11 o 7 8 0 472.91 393.11 74.59 o 8 8 0 330.05 369.92 55.25 o 9 8 0 45.88 40.00 39.99 o 10 8 0 650.84 646.69 64.71 o 11 8 0 646.91 644.69 73.92 o 12 8 0 488.05 515.25 72.19 o 13 8 0 470.17 555.13 80.93 o 14 8 0 344.21 276.92 96.68 o 15 8 0 90.90 88.22 71.82 o 16 8 0 47.74 4.83 61.05 o 1 9 0 451.70 447.51 38.67 o 2 9 0 555.95 502.77 44.20 o 3 9 0 194.64 171.26 44.20 o 4 9 0 4060.92 4179.25 221.12 o 5 9 0 1959.67 1994.95 110.52 o 6 9 0 11.07 22.10 33.15 o 7 9 0 333.49 358.21 47.34 o 8 9 0 1267.65 1407.04 115.85 o 9 9 0 1071.82 1197.34 129.84 o 10 9 0 149.07 69.45 60.77 o 11 9 0 277.05 321.17 75.53 o 12 9 0 27.91 130.84 68.66 o 13 9 0 129.58 161.53 65.54 o 14 9 0 343.29 244.35 74.58 o 15 9 0 42.37 106.65 88.83 o 0 10 0 856.29 900.60 82.88 o 1 10 0 1.21 44.20 33.15 o 2 10 0 306.17 243.09 44.20 o 3 10 0 88.59 104.97 38.67 o 4 10 0 8.45 5.52 44.20 o 5 10 0 692.18 629.85 60.77 o 6 10 0 36.42 38.67 33.15 o 7 10 0 175.02 243.08 44.20 o 8 10 0 74.33 79.80 47.62 o 9 10 0 2.41 77.53 118.78 o 10 10 0 24.35 -45.62 116.01 o 11 10 0 274.49 238.08 88.43 o 12 10 0 247.12 283.96 91.93 o 13 10 0 234.20 217.93 81.71 o 14 10 0 163.69 289.68 109.45 o 1 11 0 3271.87 2956.95 198.97 o 2 11 0 268.87 254.13 44.20 o 3 11 0 2.21 0.00 44.20 o 4 11 0 446.12 458.56 55.25 o 5 11 0 49.95 55.24 38.67 o 6 11 0 98.57 138.11 49.72 o 7 11 0 10.71 -33.15 44.20 o 8 11 0 508.27 558.00 116.02 o 9 11 0 14.68 -5.52 49.72 o 10 11 0 48.27 123.38 82.87 o 11 11 0 1.31 24.43 91.15 o 12 11 0 0.76 26.81 74.45 o 0 12 0 226.35 149.16 66.30 o 1 12 0 733.29 889.52 116.02 o 2 12 0 98.48 121.54 44.20 o 3 12 0 178.06 215.46 60.77 o 4 12 0 212.20 281.75 77.34 o 5 12 0 218.66 259.66 77.34 o 6 12 0 12.92 11.05 44.20 o 7 12 0 36.85 11.05 60.77 o 8 12 0 133.22 77.34 55.25 o 9 12 0 0.13 22.10 104.96 o 10 12 0 21.46 259.65 176.78 o 1 13 0 166.11 215.46 66.29 o 2 13 0 170.86 193.36 60.77 o 3 13 0 24.42 -5.52 60.77 o 4 13 0 1149.50 1082.94 287.31 o 5 13 0 840.16 795.60 221.00 o 6 13 0 55.83 182.31 93.92 o 7 13 0 29.85 -60.77 77.34 o 8 13 0 72.61 -99.44 116.01 o 0 14 0 163.68 11.05 110.49 o 1 14 0 353.15 342.53 149.17 o 2 14 0 138.99 154.69 93.92 o 3 14 0 271.77 132.59 104.97 o -20 1 1 117.52 114.76 196.12 o -19 1 1 36.23 -54.50 71.56 o -18 1 1 1785.03 1782.07 337.96 o -17 1 1 182.02 132.38 49.01 o -16 1 1 4395.87 4383.43 295.09 o -15 1 1 116.50 135.29 74.58 o -14 1 1 37.19 41.43 27.34 o -13 1 1 20.87 13.06 22.10 o -12 1 1 1303.59 1281.43 55.75 o -11 1 1 1131.28 1196.64 60.78 o -10 1 1 77.15 86.15 19.53 o -9 1 1 2182.09 2098.84 48.74 o -8 1 1 130.56 119.07 16.57 o -7 1 1 155.69 151.53 22.10 o -6 1 1 11.35 1.10 9.19 o -5 1 1 2799.56 2853.89 43.02 o -4 1 1 366.58 381.34 11.72 o -3 1 1 14616.29 13917.04 194.40 o -2 1 1 10270.10 9703.97 136.38 o -1 1 1 692.27 680.21 11.73 o 0 1 1 2399.76 2206.26 53.20 o 1 1 1 2.13 2.76 3.91 o 2 1 1 1695.90 1635.65 30.57 o 3 1 1 2854.96 2754.91 40.95 o 4 1 1 20181.83 19871.88 273.38 o 5 1 1 38404.99 38525.52 499.02 o 6 1 1 4413.40 4304.15 69.16 o 7 1 1 1514.88 1401.73 30.40 o 8 1 1 1334.50 1351.62 34.52 o 9 1 1 321.42 320.32 18.39 o 10 1 1 5969.87 6292.04 136.90 o 11 1 1 954.55 936.45 49.73 o 12 1 1 583.42 495.70 44.20 o 13 1 1 2.39 49.72 27.62 o 14 1 1 631.57 749.84 56.55 o 15 1 1 85.14 95.76 33.15 o 16 1 1 216.23 161.80 127.07 o 17 1 1 53.05 168.31 58.21 o 18 1 1 8.07 55.24 72.44 o 19 1 1 21.53 -61.38 69.99 o 20 1 1 777.30 679.97 248.62 o -20 2 1 9.73 3.65 96.73 o -19 2 1 14.54 -44.20 63.66 o -18 2 1 27.49 -2.39 80.10 o -17 2 1 121.56 157.63 80.11 o -16 2 1 1.03 11.49 43.33 o -15 2 1 1833.28 1889.40 138.34 o -14 2 1 176.80 194.37 46.96 o -13 2 1 1026.17 1078.36 65.05 o -12 2 1 739.46 727.83 42.98 o -11 2 1 1965.01 2068.30 83.41 o -10 2 1 847.79 846.89 46.97 o -9 2 1 889.41 876.88 71.83 o -8 2 1 1277.81 1452.83 35.92 o -7 2 1 2839.94 2732.15 52.67 o -6 2 1 18741.52 18716.84 280.81 o -5 2 1 29395.38 28514.39 384.64 o -4 2 1 26759.80 26265.79 349.55 o -3 2 1 10897.34 10515.15 143.33 o -2 2 1 5624.67 5387.02 83.66 o -1 2 1 5169.70 4798.23 78.40 o 0 2 1 1250.39 1262.97 41.47 o 1 2 1 5563.63 5184.51 84.23 o 2 2 1 282.80 290.32 11.72 o 3 2 1 116.70 99.12 22.10 o 4 2 1 7544.49 7202.74 103.35 o 5 2 1 798.11 804.28 19.54 o 6 2 1 696.25 655.08 15.63 o 7 2 1 9472.18 9425.37 160.44 o 8 2 1 11047.81 10846.83 174.19 o 9 2 1 1805.80 1864.86 40.89 o 10 2 1 2639.96 2674.22 98.24 o 11 2 1 75.64 72.85 17.26 o 12 2 1 2874.32 2786.98 104.66 o 13 2 1 153.20 190.74 44.20 o 14 2 1 94.23 94.71 26.52 o 15 2 1 1660.44 1767.52 144.66 o 16 2 1 10.60 25.46 44.80 o 17 2 1 986.35 1117.38 164.61 o 18 2 1 159.51 157.97 82.87 o 19 2 1 6.24 74.51 77.34 o 20 2 1 15.45 49.93 127.06 o -19 3 1 147.52 98.65 79.55 o -18 3 1 0.13 20.87 47.62 o -17 3 1 3.16 66.91 51.77 o -16 3 1 30.21 -37.29 44.95 o -15 3 1 510.40 527.29 58.01 o -14 3 1 2507.88 2658.64 144.59 o -13 3 1 2.41 51.19 60.77 o -12 3 1 478.86 468.95 69.06 o -11 3 1 46.19 -17.68 22.10 o -10 3 1 1325.37 1307.09 52.64 o -9 3 1 2535.84 2505.85 59.74 o -8 3 1 3416.98 3553.75 68.33 o -7 3 1 2642.38 2785.12 52.66 o -6 3 1 4442.71 4629.95 73.09 o -5 3 1 421.56 392.78 22.10 o -4 3 1 1227.73 1169.91 44.22 o -3 3 1 6408.85 6251.19 95.82 o -2 3 1 488.41 495.35 19.34 o -1 3 1 2550.29 2461.25 47.84 o 0 3 1 639.91 663.77 30.39 o 1 3 1 2852.08 2878.39 74.68 o 2 3 1 128.30 129.89 11.72 o 3 3 1 238.07 211.89 13.81 o 4 3 1 159.35 136.18 13.26 o 5 3 1 4982.47 4916.42 77.96 o 6 3 1 2166.14 2175.72 42.47 o 7 3 1 5216.13 5304.63 107.52 o 8 3 1 2752.80 2752.99 59.74 o 9 3 1 4.00 -7.37 27.62 o 10 3 1 33.23 19.34 19.34 o 11 3 1 15.73 23.33 38.67 o 12 3 1 73.16 114.27 24.86 o 13 3 1 97.47 137.45 66.29 o 14 3 1 1455.93 1657.11 103.20 o 15 3 1 159.24 183.54 52.63 o 16 3 1 192.65 180.41 77.34 o 17 3 1 1.90 21.67 58.01 o 18 3 1 306.22 301.09 85.94 o 19 3 1 9.66 -70.31 70.31 o -19 4 1 7.18 -33.03 96.68 o -18 4 1 62.04 135.85 72.56 o -17 4 1 49.66 67.52 60.77 o -16 4 1 131.86 111.60 52.59 o -15 4 1 125.72 199.65 46.39 o -14 4 1 1706.02 1591.46 117.22 o -13 4 1 0.35 7.98 34.51 o -12 4 1 1770.77 1662.57 98.21 o -11 4 1 1676.26 1880.10 77.86 o -10 4 1 1725.23 1727.90 66.09 o -9 4 1 29.20 34.37 17.26 o -8 4 1 1652.58 1680.04 44.97 o -7 4 1 81.34 93.18 17.26 o -6 4 1 324.34 380.45 17.26 o -5 4 1 685.93 674.48 44.20 o -4 4 1 3714.82 3858.65 61.12 o -3 4 1 204.91 231.70 13.81 o -2 4 1 1581.48 1699.30 113.31 o -1 4 1 7128.36 6894.16 139.63 o 0 4 1 1491.64 1469.71 132.66 o 1 4 1 7621.67 7408.93 204.97 o 2 4 1 2586.78 2667.12 48.93 o 3 4 1 518.47 466.65 58.02 o 4 4 1 73.17 47.39 11.72 o 5 4 1 411.08 400.59 49.73 o 6 4 1 507.04 420.65 22.48 o 7 4 1 436.11 402.84 30.39 o 8 4 1 761.51 752.79 26.52 o 9 4 1 339.86 379.97 46.96 o 10 4 1 525.58 550.57 33.41 o 11 4 1 1329.01 1232.11 57.57 o 12 4 1 669.62 637.60 53.04 o 13 4 1 280.42 332.42 49.72 o 14 4 1 2.87 27.62 46.88 o 15 4 1 383.00 291.35 53.04 o 16 4 1 207.19 254.45 68.28 o 17 4 1 70.05 89.58 93.92 o 18 4 1 52.18 -24.86 61.05 o 19 4 1 235.19 158.14 113.70 o -19 5 1 131.50 111.43 151.92 o -18 5 1 317.84 332.75 87.31 o -17 5 1 170.98 211.49 72.56 o -16 5 1 395.66 419.19 79.56 o -15 5 1 0.47 28.77 56.54 o -14 5 1 308.30 286.20 48.71 o -13 5 1 528.83 524.56 88.40 o -12 5 1 216.60 280.44 43.79 o -11 5 1 882.29 873.30 54.17 o -10 5 1 889.92 904.99 44.96 o -9 5 1 378.09 360.71 26.52 o -8 5 1 360.64 365.60 46.96 o -7 5 1 157.82 150.65 17.26 o -6 5 1 10124.19 10089.17 191.17 o -5 5 1 8401.85 8967.33 153.38 o -4 5 1 8328.30 8650.75 166.91 o -3 5 1 1585.36 1496.59 66.32 o -2 5 1 9828.71 10022.67 203.77 o -1 5 1 528.47 506.73 41.44 o 0 5 1 1574.94 1935.82 63.18 o 1 5 1 325.15 304.15 24.86 o 2 5 1 285.03 245.91 82.87 o 3 5 1 162.88 200.91 13.26 o 4 5 1 12160.31 13045.84 237.50 o 5 5 1 2214.63 2211.55 107.78 o 6 5 1 252.91 192.85 17.26 o 7 5 1 8.09 2.76 19.34 o 8 5 1 744.17 772.04 40.89 o 9 5 1 584.17 530.94 36.78 o 10 5 1 497.18 558.43 32.63 o 11 5 1 3700.52 3744.63 183.02 o 12 5 1 19.69 53.59 60.77 o 13 5 1 561.51 601.39 60.22 o 14 5 1 632.46 611.85 76.05 o 15 5 1 189.50 166.27 93.92 o 16 5 1 611.24 704.74 135.23 o 17 5 1 479.54 436.69 118.78 o 18 5 1 236.83 238.87 80.93 o -18 6 1 277.36 226.17 86.00 o -17 6 1 1230.11 1486.57 338.81 o -16 6 1 89.95 113.25 69.06 o -15 6 1 88.25 170.88 55.74 o -14 6 1 4.03 -12.56 42.44 o -13 6 1 773.01 849.98 80.11 o 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