#------------------------------------------------------------------------------ #$Date: 2021-04-22 12:08:51 +0300 (Thu, 22 Apr 2021) $ #$Revision: 264406 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/20/1562003.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1562003 _cell_angle_alpha 90.000 _cell_angle_beta 115.709 _cell_angle_gamma 90.000 _cell_length_a 8.2080 _cell_length_b 9.1510 _cell_length_c 8.3490 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file LiNa2B5P2O14.fcf _cod_data_source_block shelxl _shelx_title ' New: P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 1644.90 1612.26 25.85 o 3 0 0 2209.14 2067.39 81.85 o 4 0 0 802.23 763.85 16.58 o 5 0 0 1104.31 1124.23 26.19 o 6 0 0 193.10 193.50 11.99 o 7 0 0 1982.52 2145.80 102.58 o 8 0 0 18.02 12.18 6.00 o 9 0 0 1161.25 1255.90 88.77 o 1 1 0 874.08 833.51 10.22 o 2 1 0 75.38 90.39 3.78 o 3 1 0 859.74 786.90 18.38 o 4 1 0 302.27 305.78 8.93 o 5 1 0 145.01 147.65 6.21 o 6 1 0 1459.19 1547.25 53.77 o 7 1 0 1.19 3.11 1.89 o 8 1 0 12.24 7.94 4.25 o 9 1 0 22.42 17.80 5.35 o 0 2 0 11985.43 11834.83 395.58 o 1 2 0 3313.56 3135.19 50.10 o 2 2 0 261.35 260.73 6.94 o 3 2 0 693.78 681.04 12.95 o 4 2 0 120.87 135.50 4.85 o 5 2 0 398.69 392.76 11.69 o 6 2 0 2012.37 2094.36 45.59 o 7 2 0 16.72 16.27 3.58 o 8 2 0 0.13 0.12 1.48 o 9 2 0 16.47 13.01 4.24 o 1 3 0 2358.24 2151.53 40.23 o 2 3 0 164.53 130.28 4.95 o 3 3 0 85.85 97.34 4.66 o 4 3 0 1410.73 1398.63 30.70 o 5 3 0 2015.92 1976.23 40.75 o 6 3 0 36.44 41.83 5.05 o 7 3 0 41.37 40.89 5.48 o 8 3 0 177.17 167.07 19.89 o 9 3 0 13.19 11.99 4.28 o 0 4 0 1524.37 1314.93 33.99 o 1 4 0 2169.35 2288.25 45.84 o 2 4 0 190.28 209.52 10.10 o 3 4 0 20.86 19.30 2.79 o 4 4 0 168.57 184.95 8.81 o 5 4 0 229.21 235.99 9.34 o 6 4 0 1250.40 1307.27 35.65 o 7 4 0 3.14 2.22 2.36 o 8 4 0 77.22 76.62 9.08 o 9 4 0 41.63 48.36 10.11 o 1 5 0 109.58 122.32 6.87 o 2 5 0 859.75 843.49 23.71 o 3 5 0 77.26 89.39 6.21 o 4 5 0 0.79 1.81 1.72 o 5 5 0 2.19 2.00 2.06 o 6 5 0 494.01 511.43 20.73 o 7 5 0 33.16 26.48 4.81 o 8 5 0 174.17 133.22 19.46 o 0 6 0 11137.72 10967.23 438.11 o 1 6 0 36.06 41.84 4.52 o 2 6 0 145.44 158.93 12.59 o 3 6 0 385.46 382.97 20.27 o 4 6 0 223.03 238.93 13.09 o 5 6 0 243.09 263.06 16.06 o 6 6 0 15.58 11.31 3.32 o 7 6 0 364.26 369.34 21.42 o 8 6 0 0.03 16.19 11.27 o 1 7 0 79.25 76.84 9.34 o 2 7 0 812.03 772.28 30.61 o 3 7 0 529.82 539.91 27.24 o 4 7 0 429.35 448.89 22.92 o 5 7 0 603.12 618.98 35.34 o 6 7 0 174.28 158.81 13.67 o 7 7 0 74.80 75.20 10.81 o 0 8 0 2094.06 2067.71 107.96 o 1 8 0 92.12 95.91 10.90 o 2 8 0 4.13 7.39 3.65 o 3 8 0 579.28 606.50 31.05 o 4 8 0 275.29 232.76 32.56 o 5 8 0 53.27 42.30 10.40 o 6 8 0 391.84 446.03 36.18 o 7 8 0 1.52 7.02 5.32 o 1 9 0 25.80 18.82 6.03 o 2 9 0 1.23 6.51 4.34 o 3 9 0 34.82 29.00 6.95 o 4 9 0 29.09 27.12 8.99 o 5 9 0 18.13 16.93 6.80 o 6 9 0 166.62 145.94 22.47 o 0 10 0 1001.34 1107.46 95.06 o 1 10 0 2.55 9.20 6.01 o 2 10 0 5.26 3.70 4.92 o 3 10 0 99.20 84.71 16.69 o 4 10 0 120.26 118.50 32.44 o 5 10 0 23.94 12.64 7.93 o 1 11 0 82.18 97.28 16.78 o 2 11 0 257.76 299.81 36.40 o 3 11 0 48.54 31.13 8.86 o -9 0 1 75.76 65.76 25.80 o -8 0 1 113.27 111.77 17.33 o -6 0 1 965.82 918.76 22.85 o -5 0 1 2177.58 2127.48 44.20 o -4 0 1 2863.35 2944.05 53.73 o -3 0 1 2669.50 2726.83 44.85 o -2 0 1 5130.22 5976.24 431.63 o 1 0 1 3750.05 3758.49 166.19 o 2 0 1 5262.75 4796.86 200.29 o 3 0 1 629.91 599.16 11.26 o 4 0 1 2396.65 2372.72 53.88 o 5 0 1 5855.12 5896.70 167.30 o 6 0 1 2011.50 1953.29 63.63 o 7 0 1 282.50 269.01 22.19 o 8 0 1 124.56 76.08 14.28 o 9 0 1 76.53 82.15 18.74 o -9 1 1 51.02 44.33 9.60 o -8 1 1 1.69 1.62 1.51 o -7 1 1 6.84 14.13 3.48 o -6 1 1 7.74 8.65 2.21 o -5 1 1 158.97 151.87 6.23 o -4 1 1 1161.56 1305.40 20.39 o -3 1 1 87.88 130.21 6.07 o -2 1 1 327.71 303.38 5.03 o -1 1 1 617.42 601.68 7.12 o 0 1 1 1851.03 1704.83 16.41 o 1 1 1 244.64 259.76 13.97 o 2 1 1 66.65 47.14 1.68 o 5 1 1 59.17 55.11 3.83 o 6 1 1 468.54 475.66 17.33 o 7 1 1 141.75 185.47 24.31 o 8 1 1 11.76 6.68 3.05 o 9 1 1 17.72 -2.17 7.93 o -9 2 1 110.27 83.00 13.40 o -8 2 1 650.83 669.49 25.88 o -6 2 1 143.17 152.79 9.09 o -5 2 1 243.64 257.32 9.15 o -4 2 1 361.23 383.09 9.37 o -3 2 1 719.38 645.58 13.01 o -2 2 1 2087.10 1994.66 43.43 o -1 2 1 4997.83 4844.94 88.91 o 0 2 1 134.98 128.95 3.77 o 1 2 1 2296.70 2141.73 29.37 o 2 2 1 59.45 54.36 2.57 o 3 2 1 70.11 58.45 2.87 o 4 2 1 281.05 285.12 7.32 o 5 2 1 185.01 188.34 6.69 o 6 2 1 247.26 266.05 9.33 o 7 2 1 149.80 156.83 9.63 o 8 2 1 294.01 295.27 38.20 o -9 3 1 75.09 63.28 8.55 o -8 3 1 43.27 30.72 5.42 o -7 3 1 291.47 297.09 14.08 o -6 3 1 48.00 60.60 5.74 o -5 3 1 665.40 694.61 18.47 o -4 3 1 61.31 75.81 4.28 o -3 3 1 297.84 290.78 11.35 o -2 3 1 1808.26 1747.54 32.66 o -1 3 1 1540.40 1483.03 27.00 o 0 3 1 2669.41 2306.32 152.79 o 1 3 1 492.20 470.93 10.17 o 2 3 1 1198.79 1196.10 20.29 o 3 3 1 163.70 198.26 7.85 o 4 3 1 862.05 882.81 20.33 o 5 3 1 9.67 12.25 2.40 o 6 3 1 384.56 390.60 15.15 o 7 3 1 595.96 622.58 22.29 o 8 3 1 46.72 38.74 7.24 o -9 4 1 25.23 23.94 5.20 o -8 4 1 81.65 66.16 8.67 o -7 4 1 1015.19 1048.54 33.89 o -6 4 1 40.32 41.44 5.43 o -5 4 1 36.10 40.78 3.64 o -4 4 1 553.22 650.03 76.35 o -3 4 1 307.71 354.24 20.49 o -2 4 1 469.09 481.98 16.13 o -1 4 1 3116.38 3436.02 71.49 o 0 4 1 66.28 73.04 4.32 o 1 4 1 431.53 423.89 15.94 o 2 4 1 242.74 222.25 7.45 o 3 4 1 2.89 1.44 1.57 o 4 4 1 63.26 63.56 5.74 o 5 4 1 310.25 307.15 11.28 o 6 4 1 94.62 84.03 6.85 o 7 4 1 43.09 27.73 6.15 o 8 4 1 0.05 13.35 7.78 o -9 5 1 60.03 74.28 12.80 o -8 5 1 7.49 8.64 3.96 o -7 5 1 177.01 180.97 13.37 o -6 5 1 296.03 311.15 14.83 o -5 5 1 437.68 410.93 21.34 o -4 5 1 1068.15 1140.17 76.10 o -3 5 1 595.37 561.79 20.32 o -2 5 1 320.97 321.50 14.93 o -1 5 1 103.45 90.78 6.21 o 0 5 1 258.94 239.25 9.98 o 1 5 1 53.51 50.53 5.05 o 2 5 1 1893.57 1900.62 44.52 o 3 5 1 2095.83 2078.55 49.76 o 4 5 1 10.16 7.17 2.59 o 5 5 1 66.42 66.45 6.40 o 6 5 1 252.01 267.36 14.24 o 7 5 1 2.53 0.86 2.04 o 8 5 1 11.32 6.16 4.31 o -8 6 1 12.31 13.50 5.27 o -6 6 1 167.15 152.02 12.01 o -5 6 1 484.17 523.14 47.47 o -4 6 1 182.60 162.01 19.37 o -3 6 1 106.57 98.30 10.00 o -2 6 1 347.13 348.98 17.54 o -1 6 1 72.30 77.14 6.24 o 0 6 1 15.42 21.50 3.66 o 1 6 1 327.73 333.96 14.20 o 2 6 1 995.07 1001.61 26.62 o 3 6 1 29.73 25.84 4.72 o 4 6 1 364.86 382.93 20.99 o 5 6 1 786.36 790.87 35.51 o 6 6 1 377.64 365.02 33.36 o 7 6 1 47.07 27.25 9.54 o -8 7 1 28.19 33.79 8.53 o -7 7 1 265.95 274.67 17.40 o -6 7 1 350.96 449.55 37.64 o -5 7 1 18.58 21.18 6.49 o -4 7 1 1318.07 1221.86 48.89 o -3 7 1 697.42 644.50 33.59 o -2 7 1 111.62 107.82 11.53 o -1 7 1 33.85 30.64 5.43 o 0 7 1 127.25 112.52 11.10 o 1 7 1 25.80 21.32 5.17 o 2 7 1 72.14 70.76 7.26 o 3 7 1 461.63 434.47 19.60 o 4 7 1 210.25 223.68 13.53 o 5 7 1 0.05 0.10 2.11 o 6 7 1 2.94 2.40 2.35 o 7 7 1 341.28 348.60 50.43 o -7 8 1 18.52 23.41 7.26 o -6 8 1 11.68 11.83 5.16 o -5 8 1 204.77 181.02 20.43 o -4 8 1 1.95 1.28 2.78 o -3 8 1 939.59 934.66 50.87 o -2 8 1 369.88 380.78 21.67 o -1 8 1 202.22 213.32 15.83 o 0 8 1 1.39 2.44 2.77 o 1 8 1 390.36 430.76 20.87 o 2 8 1 128.84 126.58 10.50 o 3 8 1 5.09 5.81 3.72 o 4 8 1 75.48 65.78 15.71 o 5 8 1 20.49 14.18 5.63 o 6 8 1 108.78 103.86 14.72 o -6 9 1 2.69 0.96 3.78 o -5 9 1 9.07 7.34 6.22 o -4 9 1 30.66 31.84 14.03 o -3 9 1 2.12 3.76 4.61 o -2 9 1 18.32 17.97 7.39 o -1 9 1 16.25 7.88 4.80 o 0 9 1 17.53 4.43 3.93 o 1 9 1 11.31 7.58 4.61 o 2 9 1 11.84 14.72 5.09 o 3 9 1 2.34 -0.26 2.38 o 4 9 1 0.72 0.32 2.95 o 5 9 1 1.27 1.13 3.02 o -5 10 1 189.33 196.55 39.05 o -4 10 1 5.51 10.27 5.70 o -3 10 1 18.21 9.39 5.38 o -2 10 1 88.32 97.44 14.81 o -1 10 1 2.07 2.26 4.48 o 0 10 1 0.11 -4.16 4.96 o 1 10 1 57.54 54.95 11.12 o 2 10 1 254.16 261.62 18.24 o 3 10 1 0.71 2.69 3.41 o 4 10 1 27.63 25.11 10.87 o -3 11 1 178.29 196.58 24.87 o -2 11 1 10.61 13.55 8.97 o -1 11 1 32.78 46.27 15.91 o 0 11 1 80.40 92.39 20.07 o 1 11 1 41.40 29.26 8.53 o 2 11 1 271.81 292.39 50.21 o 3 11 1 430.46 428.40 67.56 o -9 0 2 10.33 13.83 10.95 o -8 0 2 549.54 565.35 40.80 o -7 0 2 41.61 37.82 5.00 o -6 0 2 633.47 668.39 23.62 o -5 0 2 153.18 200.87 10.66 o -4 0 2 21.18 23.63 2.43 o -3 0 2 1462.71 1499.96 41.22 o -2 0 2 2.33 3.21 1.98 o -1 0 2 2754.69 2776.97 73.86 o 0 0 2 1806.37 1857.08 26.16 o 1 0 2 3341.06 3343.67 125.32 o 2 0 2 3908.25 4243.42 118.26 o 3 0 2 2456.50 2193.44 214.63 o 4 0 2 225.34 277.44 20.23 o 5 0 2 667.30 590.23 59.18 o 6 0 2 1928.10 1784.42 86.16 o 7 0 2 370.47 395.96 20.62 o 8 0 2 37.46 40.48 19.09 o -10 1 2 77.58 63.94 16.36 o -9 1 2 7.69 8.14 3.71 o -8 1 2 103.05 110.67 12.94 o -7 1 2 2.18 2.89 2.43 o -6 1 2 3.51 2.33 1.45 o -5 1 2 81.60 82.06 6.67 o -4 1 2 6430.56 6776.13 126.98 o -3 1 2 1363.39 1322.52 27.38 o -2 1 2 156.14 188.26 8.72 o -1 1 2 468.33 465.01 5.95 o 0 1 2 0.03 1.38 0.57 o 2 1 2 1681.34 1848.31 22.36 o 3 1 2 1037.36 1138.54 14.43 o 4 1 2 1189.67 1154.37 18.22 o 5 1 2 540.95 588.73 22.14 o 6 1 2 0.18 1.35 1.38 o 7 1 2 0.50 -0.10 1.17 o 8 1 2 6.67 8.09 6.04 o -10 2 2 131.88 125.46 15.39 o -9 2 2 251.47 241.72 20.33 o -8 2 2 4.32 3.27 3.10 o -7 2 2 1200.60 1289.16 43.80 o -6 2 2 43.00 43.57 3.83 o -5 2 2 1.21 0.88 0.93 o -4 2 2 1778.73 1888.03 71.17 o -3 2 2 1563.31 1525.74 53.76 o -2 2 2 62.63 63.71 5.71 o -1 2 2 3166.47 3098.69 52.51 o 0 2 2 4320.82 3860.40 53.81 o 1 2 2 202.28 209.48 4.20 o 2 2 2 2944.77 2859.49 39.39 o 3 2 2 468.31 454.89 9.57 o 4 2 2 959.45 1040.47 39.17 o 5 2 2 35.79 30.62 2.78 o 6 2 2 143.70 144.66 11.98 o 7 2 2 47.95 34.02 8.22 o 8 2 2 3.09 6.06 7.56 o -9 3 2 196.46 198.67 21.35 o -8 3 2 148.47 110.49 8.92 o -7 3 2 565.11 511.75 22.09 o -6 3 2 77.17 66.42 4.98 o -5 3 2 1.12 2.29 1.23 o -4 3 2 709.47 700.45 13.57 o -3 3 2 2878.01 2961.51 71.72 o -2 3 2 388.31 344.97 11.25 o -1 3 2 50.71 37.73 2.31 o 0 3 2 26.95 33.53 2.51 o 1 3 2 1005.93 1087.11 19.20 o 2 3 2 2443.20 2500.88 44.32 o 3 3 2 20.81 17.96 2.09 o 4 3 2 18.67 13.31 1.96 o 5 3 2 490.30 478.83 12.35 o 6 3 2 82.01 68.20 13.79 o 7 3 2 3.28 1.12 1.90 o 8 3 2 3.39 6.35 8.12 o -9 4 2 68.77 84.42 13.24 o -8 4 2 3.03 3.38 2.26 o -7 4 2 108.85 93.89 8.04 o -6 4 2 119.59 115.59 7.59 o -5 4 2 470.16 477.99 14.46 o -4 4 2 24.91 40.66 6.67 o -3 4 2 219.64 216.87 11.50 o -2 4 2 236.64 270.89 14.45 o -1 4 2 1473.93 1545.48 36.54 o 0 4 2 1120.91 1076.36 24.13 o 1 4 2 674.75 748.19 19.51 o 2 4 2 1.38 1.42 1.28 o 3 4 2 3.10 8.12 2.16 o 4 4 2 641.80 797.24 56.45 o 5 4 2 23.22 21.54 3.46 o 6 4 2 15.33 9.48 3.10 o 7 4 2 12.55 4.71 3.30 o 8 4 2 20.62 2.54 4.70 o -9 5 2 111.18 132.42 17.38 o -8 5 2 1040.61 1243.78 63.42 o -7 5 2 359.55 368.59 17.65 o -6 5 2 361.27 357.54 13.49 o -5 5 2 1374.34 1430.26 97.70 o -4 5 2 1316.61 1308.35 50.85 o -3 5 2 3090.32 3060.90 92.50 o -2 5 2 744.29 671.11 24.06 o -1 5 2 348.39 311.53 14.53 o 0 5 2 258.14 248.31 10.68 o 1 5 2 3388.95 3202.95 66.04 o 2 5 2 0.08 -0.27 1.27 o 3 5 2 10.07 11.31 2.98 o 4 5 2 948.03 973.22 38.12 o 5 5 2 286.59 316.99 16.57 o 6 5 2 1.80 1.61 2.03 o 7 5 2 266.55 246.96 62.89 o -8 6 2 101.47 100.62 14.62 o -7 6 2 6.33 5.98 2.82 o -6 6 2 193.27 186.75 10.30 o -5 6 2 12.45 8.47 4.95 o -4 6 2 103.95 110.10 13.14 o -3 6 2 146.27 165.14 13.38 o -2 6 2 19.46 23.00 4.20 o -1 6 2 145.11 153.17 8.98 o 0 6 2 88.87 107.22 6.36 o 1 6 2 180.29 186.50 9.20 o 2 6 2 202.02 207.90 9.52 o 3 6 2 568.04 609.73 24.73 o 4 6 2 2.38 1.51 2.06 o 5 6 2 184.47 156.61 14.19 o 6 6 2 424.70 441.97 20.63 o 7 6 2 97.54 53.53 16.01 o -8 7 2 129.80 136.63 18.42 o -7 7 2 61.42 65.03 8.19 o -6 7 2 169.45 153.20 17.56 o -5 7 2 239.91 203.66 21.85 o -4 7 2 535.67 532.07 34.95 o -3 7 2 2.13 1.93 2.43 o -2 7 2 876.04 824.22 33.40 o -1 7 2 673.45 653.15 27.50 o 0 7 2 45.55 52.01 5.82 o 1 7 2 678.03 619.11 24.99 o 2 7 2 908.11 874.04 33.36 o 3 7 2 229.78 239.13 15.96 o 4 7 2 5.77 4.83 3.49 o 5 7 2 0.34 0.31 2.38 o 6 7 2 9.97 9.36 3.83 o -7 8 2 575.24 618.42 32.95 o -6 8 2 112.64 110.12 17.06 o -5 8 2 167.39 154.35 21.43 o -4 8 2 811.59 812.49 44.49 o -3 8 2 446.53 476.91 28.51 o -2 8 2 6.63 3.85 3.03 o -1 8 2 212.76 215.87 14.93 o 0 8 2 741.12 755.93 27.05 o 1 8 2 26.52 24.01 6.00 o 2 8 2 1781.26 1780.34 61.80 o 3 8 2 272.33 261.15 16.78 o 4 8 2 99.33 81.50 17.93 o 5 8 2 12.72 6.89 4.93 o 6 8 2 15.76 36.90 8.63 o -6 9 2 7.73 2.23 4.93 o -5 9 2 20.41 24.54 12.59 o -4 9 2 339.31 310.83 34.43 o -3 9 2 65.11 67.78 14.98 o -2 9 2 2.68 2.84 4.25 o -1 9 2 13.71 16.91 7.05 o 0 9 2 0.10 0.64 2.03 o 1 9 2 0.22 1.02 2.54 o 2 9 2 54.23 49.03 9.40 o 3 9 2 51.29 46.84 9.93 o 4 9 2 56.57 57.71 15.85 o 5 9 2 26.04 28.50 10.58 o -5 10 2 9.57 -0.32 4.90 o -4 10 2 158.99 150.02 48.05 o -3 10 2 34.23 21.92 9.96 o -2 10 2 12.85 23.33 8.59 o -1 10 2 7.91 7.80 3.90 o 0 10 2 22.58 19.93 5.57 o 1 10 2 1.14 0.00 2.37 o 2 10 2 1.39 11.09 7.43 o 3 10 2 107.72 115.41 20.28 o 4 10 2 2.09 23.34 15.12 o -4 11 2 78.85 82.21 18.14 o -3 11 2 348.44 337.65 36.53 o -2 11 2 197.18 229.04 27.86 o -1 11 2 98.07 81.84 18.34 o 0 11 2 34.19 42.61 9.09 o 1 11 2 515.94 604.94 40.45 o 2 11 2 63.34 65.68 16.06 o -9 0 3 470.12 447.01 39.16 o -8 0 3 0.72 0.00 1.46 o -7 0 3 200.77 217.85 36.65 o -6 0 3 2868.72 2866.84 73.12 o -5 0 3 1826.81 1752.55 43.02 o -4 0 3 562.97 624.66 25.91 o -3 0 3 1784.61 1771.53 63.61 o -2 0 3 2204.73 2183.61 54.37 o -1 0 3 274.33 262.18 7.55 o 0 0 3 15.15 8.53 0.93 o 1 0 3 983.68 943.21 47.39 o 2 0 3 1156.39 1172.41 46.49 o 3 0 3 513.43 446.30 25.65 o 4 0 3 841.69 797.36 44.51 o 5 0 3 38.78 59.84 12.08 o 6 0 3 95.83 73.21 15.26 o 7 0 3 20.04 5.02 9.86 o -10 1 3 92.46 78.24 28.50 o -9 1 3 1.64 74.10 59.12 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