#------------------------------------------------------------------------------ #$Date: 2019-12-20 23:47:18 +0200 (Fri, 20 Dec 2019) $ #$Revision: 245444 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/51/72/4517236.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_4517236 loop_ _publ_author_name 'Alice Heskia' 'Thierry Maris' 'James D. Wuest' _publ_section_title ; Foiling Normal Patterns of Crystallization by Design. Polymorphism of Phosphangulene Chalcogenides ; _journal_name_full 'Cryst. Growth & Design' _journal_page_first 5390 _journal_page_last 5406 _journal_paper_doi 10.1021/acs.cgd.9b00907 _journal_volume 19 _journal_year 2019 _cell_angle_alpha 90.000 _cell_angle_beta 90.359 _cell_angle_gamma 90.000 _cell_length_a 14.1307 _cell_length_b 6.9551 _cell_length_c 29.0794 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7685 _cod_data_source_file phangse_c_jw1934.fcf _cod_data_source_block jw19343 _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 28832.63 29879.64 2321.29 o 4 0 0 76686.19 73276.30 2351.17 o 6 0 0 4466.60 3872.72 96.32 o 8 0 0 415.06 469.40 10.04 o 10 0 0 14117.71 14046.22 215.51 o 12 0 0 7653.34 7336.10 141.17 o 14 0 0 1950.88 1773.41 39.03 o 16 0 0 1087.24 1281.35 31.53 o 18 0 0 50.42 128.46 14.84 o 1 1 0 300.01 488.64 13.11 o 3 1 0 131928.44 98973.53 1966.99 o 5 1 0 1190.45 1487.97 24.47 o 7 1 0 89561.28 96615.41 1053.02 o 9 1 0 6153.54 6720.82 68.75 o 11 1 0 2772.26 3217.52 37.52 o 13 1 0 6090.78 6428.99 82.01 o 15 1 0 26.36 27.93 6.49 o 17 1 0 493.35 686.07 16.81 o 0 2 0 153875.41 108034.16 2736.96 o 2 2 0 312.39 438.52 8.93 o 4 2 0 12082.59 13765.86 191.69 o 6 2 0 2.10 17.41 2.97 o 8 2 0 4348.80 4673.97 51.11 o 10 2 0 8824.58 9402.27 105.02 o 12 2 0 0.42 20.48 7.79 o 14 2 0 2068.34 2617.16 38.29 o 16 2 0 2472.58 3094.33 49.94 o 1 3 0 484.72 557.17 11.07 o 3 3 0 3931.77 4225.73 49.03 o 5 3 0 85.20 109.16 4.12 o 7 3 0 4985.29 5447.38 58.19 o 9 3 0 616.23 700.13 11.29 o 11 3 0 1363.38 1535.31 21.80 o 13 3 0 2905.91 3100.80 57.44 o 15 3 0 115.01 127.78 8.67 o 17 3 0 574.09 753.97 20.74 o 0 4 0 2136.81 2095.38 33.73 o 2 4 0 3608.68 4109.83 45.37 o 4 4 0 1104.55 1061.30 14.52 o 6 4 0 3900.52 4447.61 53.55 o 8 4 0 348.82 431.05 9.86 o 10 4 0 1301.79 1295.10 21.62 o 12 4 0 33.20 45.54 6.73 o 14 4 0 85.76 104.22 9.26 o 16 4 0 340.31 470.82 17.65 o 1 5 0 1938.34 2042.15 24.35 o 3 5 0 420.08 375.50 8.84 o 5 5 0 29.57 44.12 4.79 o 7 5 0 1.01 17.66 5.16 o 9 5 0 241.43 242.71 10.07 o 11 5 0 804.78 843.54 18.83 o 13 5 0 247.20 306.84 12.64 o 15 5 0 5.08 17.70 8.00 o 0 6 0 5687.31 5888.20 92.94 o 2 6 0 3.02 7.48 4.20 o 4 6 0 3611.14 3954.92 54.53 o 6 6 0 4697.77 5128.28 65.97 o 8 6 0 1957.67 2470.81 35.02 o 10 6 0 2533.17 2601.89 38.65 o 12 6 0 106.87 129.63 9.02 o 1 7 0 480.58 487.30 11.63 o 3 7 0 849.32 954.91 17.68 o 5 7 0 3.33 4.53 5.30 o 7 7 0 398.14 540.31 12.96 o 9 7 0 346.83 403.75 12.79 o 11 7 0 714.43 712.88 18.18 o 0 8 0 781.36 1053.25 29.07 o 2 8 0 23.74 32.42 6.22 o 4 8 0 2465.56 2849.31 46.91 o 6 8 0 3.40 2.64 6.36 o 8 8 0 936.07 957.92 29.44 o 1 9 0 789.54 904.33 23.15 o -18 1 1 495.85 323.15 14.36 o -16 1 1 506.85 745.15 16.86 o -14 1 1 2206.20 1912.04 33.81 o -12 1 1 979.44 203.93 13.98 o -10 1 1 4907.22 4789.50 51.60 o -8 1 1 755.69 782.50 27.72 o -6 1 1 17373.56 16250.18 240.83 o -4 1 1 3068.19 2929.81 74.58 o -2 1 1 14334.21 12892.87 302.79 o 0 1 1 32240.35 25420.02 509.91 o 2 1 1 13330.71 12062.34 276.38 o 4 1 1 1083.37 1329.14 27.89 o 6 1 1 12141.12 12570.80 162.63 o 8 1 1 1853.39 1884.01 21.15 o 10 1 1 1555.51 694.78 96.63 o 12 1 1 3057.94 3174.44 40.45 o 14 1 1 2682.59 2331.94 52.05 o 16 1 1 209.39 90.48 8.25 o 18 1 1 1014.31 1409.49 42.83 o -17 2 1 162.50 46.43 7.54 o -15 2 1 241.79 132.74 8.92 o -13 2 1 906.30 300.99 14.58 o -11 2 1 794.91 518.08 13.41 o -9 2 1 2531.61 2223.92 28.71 o -7 2 1 111.00 73.30 5.28 o -5 2 1 646.23 381.17 7.00 o -3 2 1 39267.26 31495.83 564.86 o -1 2 1 96061.20 77984.44 1642.22 o 1 2 1 88945.36 72517.91 1299.74 o 3 2 1 13509.51 15679.18 244.60 o 5 2 1 699.21 469.78 7.67 o 7 2 1 44.87 120.97 4.35 o 9 2 1 1532.27 1495.65 31.64 o 11 2 1 1320.10 1168.94 16.69 o 13 2 1 2710.17 2661.33 38.72 o 15 2 1 583.88 708.87 16.49 o 17 2 1 473.22 616.72 18.39 o -16 3 1 76.99 20.32 7.40 o -14 3 1 282.59 119.78 9.58 o -12 3 1 2228.94 2114.37 29.13 o -10 3 1 4417.87 3017.26 67.04 o -8 3 1 10703.28 9634.75 99.57 o -6 3 1 39218.36 34298.00 341.96 o -4 3 1 19961.68 19693.46 211.80 o -2 3 1 13971.38 11008.90 126.73 o 0 3 1 3464.97 2630.48 40.48 o 2 3 1 5919.63 6144.38 79.67 o 4 3 1 27807.43 24293.65 260.70 o 6 3 1 15038.24 15459.62 434.17 o 8 3 1 11125.18 10449.89 113.98 o 10 3 1 9604.75 8345.71 99.75 o 12 3 1 1043.56 549.49 15.11 o 14 3 1 654.97 686.97 16.02 o 16 3 1 192.75 242.85 13.57 o -15 4 1 587.23 422.22 23.05 o -13 4 1 699.50 667.67 17.91 o -11 4 1 416.04 394.38 12.12 o -9 4 1 4241.65 3921.66 51.38 o -7 4 1 1805.67 1753.37 67.93 o -5 4 1 4343.35 4087.25 47.43 o -3 4 1 35703.69 29737.14 325.62 o -1 4 1 13740.14 16946.65 175.67 o 1 4 1 43887.61 34747.07 358.91 o 3 4 1 13860.60 15414.03 163.21 o 5 4 1 7778.93 6517.15 77.03 o 7 4 1 5739.69 4763.25 57.23 o 9 4 1 1665.44 1491.06 92.77 o 11 4 1 616.23 634.47 13.34 o 13 4 1 1092.81 1010.19 20.73 o 15 4 1 1043.51 1196.02 29.26 o -14 5 1 902.21 501.41 20.78 o -12 5 1 4303.53 4097.65 60.36 o -10 5 1 9955.79 10005.43 150.37 o -8 5 1 3760.76 3222.47 111.72 o -6 5 1 8478.49 7433.25 99.92 o -4 5 1 830.11 956.54 17.61 o -2 5 1 4618.52 3875.12 41.83 o 0 5 1 929.35 849.58 12.17 o 2 5 1 1715.28 2066.61 24.74 o 4 5 1 1974.90 1663.03 22.40 o 6 5 1 2617.21 2817.98 106.21 o 8 5 1 9587.92 9070.12 117.38 o 10 5 1 5003.96 3652.74 189.05 o 12 5 1 2698.91 2448.67 98.44 o 14 5 1 1978.94 2215.00 40.39 o -13 6 1 1404.51 1558.04 30.26 o -11 6 1 552.33 604.00 20.12 o -9 6 1 4507.01 4370.33 60.07 o -7 6 1 2348.92 2102.99 31.75 o -5 6 1 2071.66 1873.12 27.75 o -3 6 1 4919.33 4100.55 49.89 o -1 6 1 2884.37 3785.30 44.12 o 1 6 1 8986.80 7362.66 84.84 o 3 6 1 1796.39 2176.47 33.97 o 5 6 1 2018.67 1920.78 28.81 o 7 6 1 1626.03 1569.06 29.84 o 9 6 1 1396.25 908.96 130.54 o 11 6 1 1645.51 1664.81 28.85 o 13 6 1 507.67 428.00 56.50 o -10 7 1 237.41 268.45 33.36 o -8 7 1 1785.44 1653.71 27.75 o -6 7 1 3783.04 3402.68 51.08 o -4 7 1 1797.61 2291.98 38.85 o -2 7 1 8843.70 7094.32 94.85 o 0 7 1 1515.40 1341.54 21.05 o 2 7 1 3228.14 3854.30 55.46 o 4 7 1 5814.13 4759.44 64.88 o 6 7 1 1942.84 1957.80 49.01 o 8 7 1 984.54 1027.09 31.14 o 10 7 1 567.13 515.48 15.18 o -7 8 1 226.87 208.73 10.97 o -5 8 1 473.96 389.32 12.00 o -3 8 1 74.62 90.63 6.76 o -1 8 1 843.03 1000.03 28.68 o 1 8 1 2345.83 1872.67 31.83 o 3 8 1 221.36 167.61 7.91 o 5 8 1 166.10 195.61 9.84 o 7 8 1 391.07 344.03 13.37 o 0 9 1 135.26 132.13 9.66 o -18 0 2 75.02 58.94 11.87 o -16 0 2 29.59 54.04 9.64 o -14 0 2 642.50 753.55 20.47 o -12 0 2 3831.96 3902.57 69.26 o -10 0 2 6051.67 7283.15 123.33 o -8 0 2 7408.77 6200.16 96.46 o -6 0 2 69.04 36.14 5.34 o -4 0 2 40342.82 41158.00 1085.84 o -2 0 2 58617.92 46105.23 1969.69 o 0 0 2 57.37 59.66 2.75 o 2 0 2 55107.61 47507.50 1054.10 o 4 0 2 42760.09 43171.41 1429.99 o 8 0 2 7938.61 6659.96 90.46 o 10 0 2 6322.21 7621.97 118.82 o 12 0 2 3707.01 3835.64 71.56 o 14 0 2 641.69 816.60 22.73 o 16 0 2 18.81 21.86 8.93 o 18 0 2 89.04 82.86 11.91 o -17 1 2 81.19 88.82 7.55 o -15 1 2 3734.86 4104.89 55.67 o -13 1 2 1221.34 1137.87 18.60 o -11 1 2 3020.51 3289.46 42.63 o -9 1 2 14247.50 14657.02 152.63 o -7 1 2 10025.21 12073.42 141.98 o -5 1 2 31034.06 33152.37 522.05 o -3 1 2 384.33 568.96 11.37 o -1 1 2 628.93 946.63 19.33 o 1 1 2 275.73 621.44 13.55 o 3 1 2 543.65 701.59 14.19 o 5 1 2 31219.58 33232.55 453.26 o 7 1 2 11063.96 12778.66 135.66 o 9 1 2 13511.46 14217.91 139.10 o 11 1 2 3334.80 3677.84 41.69 o 13 1 2 960.47 883.22 16.94 o 15 1 2 3513.73 4056.09 58.18 o 17 1 2 72.33 64.74 7.31 o -16 2 2 1005.11 1313.28 23.40 o -14 2 2 28.60 73.96 7.42 o -12 2 2 7650.27 8418.73 100.81 o -10 2 2 916.62 917.73 13.66 o -8 2 2 2506.25 2699.56 31.19 o -6 2 2 8581.33 9625.97 108.69 o -4 2 2 2447.86 2887.77 52.11 o -2 2 2 35829.17 38543.93 525.57 o 0 2 2 941.63 992.45 22.07 o 2 2 2 32929.95 36472.35 540.94 o 4 2 2 1461.00 1968.63 29.69 o 6 2 2 9673.43 10361.83 112.05 o 8 2 2 2992.51 3164.43 35.62 o 10 2 2 1014.19 1024.20 14.61 o 12 2 2 7310.14 8154.87 102.34 o 14 2 2 19.63 69.78 6.82 o 16 2 2 912.08 1210.17 25.27 o -17 3 2 5.69 7.63 8.19 o -15 3 2 774.22 892.93 20.06 o -13 3 2 47.26 20.64 6.85 o -11 3 2 1079.96 1197.38 30.59 o -9 3 2 5826.70 6544.33 75.44 o -7 3 2 2459.87 2839.68 30.01 o -5 3 2 17408.63 19987.55 211.10 o -3 3 2 1192.72 1530.79 19.75 o -1 3 2 14849.88 18375.79 264.90 o 1 3 2 14968.64 17913.59 259.15 o 3 3 2 1192.95 1599.60 19.94 o 5 3 2 17560.43 19599.78 219.79 o 7 3 2 1496.03 1904.93 23.65 o 9 3 2 5449.30 6201.30 70.20 o 11 3 2 1537.65 1769.82 24.36 o 13 3 2 94.72 100.02 7.98 o 15 3 2 661.72 771.25 20.17 o 17 3 2 5.40 16.83 7.86 o -16 4 2 227.53 215.19 13.46 o -14 4 2 14.98 21.62 7.51 o -12 4 2 4.65 4.00 6.18 o -10 4 2 1091.58 1262.73 20.40 o -8 4 2 7747.44 8282.36 97.26 o -6 4 2 746.27 824.07 12.94 o -4 4 2 969.84 1220.58 16.00 o -2 4 2 16222.11 18287.92 197.27 o 0 4 2 1309.91 1361.25 16.13 o 2 4 2 15349.28 17548.42 179.24 o 4 4 2 1960.29 1985.61 24.81 o 6 4 2 393.84 552.83 11.39 o 8 4 2 8106.69 8432.17 101.26 o 10 4 2 739.97 874.65 17.72 o 12 4 2 11.66 10.94 5.87 o 14 4 2 16.94 9.31 7.26 o 16 4 2 251.89 305.26 16.94 o -15 5 2 41.61 40.58 8.29 o -13 5 2 30.58 13.43 6.89 o -11 5 2 19.76 23.06 6.72 o -9 5 2 2141.13 2251.04 35.20 o -7 5 2 503.43 515.43 11.69 o -5 5 2 867.45 896.91 15.43 o -3 5 2 92.71 129.68 5.34 o -1 5 2 112.42 82.85 4.09 o 1 5 2 65.28 55.86 3.88 o 3 5 2 147.06 177.26 5.76 o 5 5 2 830.53 845.29 14.23 o 7 5 2 227.95 294.53 9.22 o 9 5 2 2141.70 2274.41 34.50 o 11 5 2 59.90 70.21 7.65 o 13 5 2 51.56 75.63 8.68 o 15 5 2 37.91 47.77 11.30 o -12 6 2 60.35 86.52 8.17 o -10 6 2 4020.28 4156.42 65.85 o -8 6 2 601.59 713.32 15.26 o -6 6 2 644.63 555.96 12.58 o -4 6 2 5562.00 6011.65 76.75 o -2 6 2 8596.90 9716.71 115.89 o 0 6 2 318.36 318.13 8.05 o 2 6 2 9126.63 10091.04 117.63 o 4 6 2 5325.44 5933.00 79.70 o 6 6 2 379.45 372.42 9.88 o 8 6 2 338.94 481.15 12.32 o 10 6 2 3397.47 3545.11 75.20 o 12 6 2 18.75 18.37 7.13 o -11 7 2 1729.28 1983.88 39.12 o -9 7 2 2597.85 2862.07 53.93 o -7 7 2 2083.15 2103.24 32.80 o -5 7 2 2223.46 2624.92 36.95 o -3 7 2 381.90 323.88 10.19 o -1 7 2 3599.29 3927.16 51.62 o 1 7 2 3602.71 3964.15 59.96 o 3 7 2 141.20 175.68 8.06 o 5 7 2 2637.90 2927.94 41.36 o 7 7 2 1758.14 1828.65 27.70 o 9 7 2 2918.85 3181.94 54.52 o 11 7 2 1709.47 1828.85 46.30 o -8 8 2 1304.07 1439.63 34.81 o -6 8 2 723.46 875.73 19.64 o -4 8 2 221.68 316.37 11.02 o -2 8 2 914.35 1208.88 22.09 o 0 8 2 55.28 44.33 6.86 o 2 8 2 1335.59 1489.10 25.81 o 4 8 2 453.89 498.28 12.57 o 6 8 2 754.59 899.99 19.17 o 8 8 2 861.90 1114.95 35.88 o -1 9 2 288.35 391.62 15.97 o 1 9 2 210.75 334.28 13.16 o -18 1 3 881.06 1257.41 29.45 o -16 1 3 201.93 32.98 6.89 o -14 1 3 1952.23 1801.87 29.46 o -12 1 3 1938.14 2016.28 28.70 o -10 1 3 1062.79 373.24 22.47 o -8 1 3 528.84 479.49 8.18 o -6 1 3 7803.37 7554.33 101.44 o -4 1 3 220.95 279.42 6.98 o -2 1 3 8964.51 8073.10 175.47 o 0 1 3 12944.54 12588.92 304.03 o 2 1 3 7478.53 7485.47 126.34 o 4 1 3 639.68 619.43 13.54 o 6 1 3 8846.07 8176.07 102.66 o 8 1 3 183.20 177.54 7.96 o 10 1 3 3363.90 3255.36 39.30 o 14 1 3 1596.71 1555.13 38.09 o 16 1 3 590.60 875.15 26.80 o 18 1 3 432.11 246.90 16.62 o -17 2 3 278.22 357.11 13.73 o -15 2 3 620.54 723.18 17.18 o -13 2 3 1316.18 1013.26 17.03 o -11 2 3 2507.12 2466.17 32.73 o -9 2 3 2016.33 1798.57 68.11 o -7 2 3 1235.12 844.32 11.84 o -5 2 3 1550.27 1206.29 16.95 o -3 2 3 5457.58 6184.75 98.99 o -1 2 3 19437.59 18536.64 253.46 o 1 2 3 23766.61 21116.55 405.72 o 3 2 3 16283.58 13506.39 245.72 o 5 2 3 1676.69 1184.42 15.79 o 7 2 3 407.61 323.36 8.54 o 9 2 3 3983.66 3497.99 41.53 o 11 2 3 1059.30 759.59 75.79 o 13 2 3 1212.56 1187.24 23.48 o 15 2 3 491.55 479.45 16.97 o 17 2 3 113.32 74.24 10.69 o -16 3 3 143.89 181.73 10.97 o -14 3 3 314.47 294.58 10.89 o -12 3 3 386.76 79.98 11.43 o -10 3 3 4902.89 4396.67 55.33 o -8 3 3 6048.64 5234.88 56.33 o -6 3 3 9826.67 9722.36 135.75 o -4 3 3 31422.46 26182.24 286.35 o -2 3 3 9313.08 9194.12 111.80 o 0 3 3 16820.81 14654.23 171.56 o 2 3 3 19192.48 15244.33 158.37 o 4 3 3 13700.74 14322.42 171.88 o 6 3 3 21230.92 18301.62 205.72 o 8 3 3 6862.58 5577.06 62.14 o 10 3 3 1524.10 686.12 33.07 o 12 3 3 1147.50 1013.12 16.67 o 14 3 3 394.19 357.60 13.27 o 16 3 3 47.76 20.49 8.15 o -15 4 3 1024.94 1104.73 25.56 o -13 4 3 770.43 580.59 51.12 o -11 4 3 1474.36 1500.35 24.70 o -9 4 3 1463.34 1299.79 58.37 o -7 4 3 9838.22 8458.62 96.77 o -5 4 3 9150.31 7869.89 91.78 o -3 4 3 8957.16 9283.16 99.62 o -1 4 3 17025.14 13191.76 142.64 o 1 4 3 5721.35 6671.02 73.43 o 3 4 3 19253.54 16340.36 174.29 o 5 4 3 5231.15 4896.98 61.31 o 7 4 3 3039.98 2849.54 85.09 o 9 4 3 4116.99 3625.64 50.34 o 11 4 3 515.62 383.56 70.96 o 13 4 3 1418.09 1493.89 26.75 o 15 4 3 875.06 753.66 30.82 o -14 5 3 1157.43 1431.99 28.23 o -12 5 3 2505.78 2516.67 44.75 o -10 5 3 1273.46 706.30 111.01 o -8 5 3 6111.64 5610.74 73.75 o -6 5 3 1664.27 1987.23 46.25 o -4 5 3 3690.14 3500.13 42.81 o -2 5 3 777.15 934.11 14.58 o 0 5 3 4460.15 4229.69 44.53 o 2 5 3 2499.49 1957.26 23.81 o 4 5 3 3693.95 3675.98 46.21 o 6 5 3 5093.58 4393.89 58.75 o 8 5 3 2561.37 2648.38 130.71 o 10 5 3 3815.11 3805.91 60.79 o 12 5 3 2886.77 2695.18 62.37 o 14 5 3 432.91 404.10 54.20 o -13 6 3 530.00 169.64 41.95 o -11 6 3 1051.91 1074.05 20.00 o -9 6 3 709.33 741.80 26.26 o -7 6 3 1904.75 1720.91 43.19 o -5 6 3 3066.86 2994.64 40.34 o -3 6 3 1363.94 1777.36 29.85 o -1 6 3 4010.52 3324.12 41.92 o 1 6 3 1326.84 1728.47 22.58 o 3 6 3 4364.43 3713.16 51.35 o 5 6 3 2564.89 2532.89 35.66 o 7 6 3 2170.76 1923.90 38.66 o 9 6 3 1873.17 1688.86 26.22 o 11 6 3 1153.53 1131.99 23.69 o 13 6 3 1692.06 1854.17 35.69 o -10 7 3 2.35 19.49 7.37 o -8 7 3 519.74 576.40 20.23 o -6 7 3 1058.06 1152.70 27.37 o -4 7 3 4863.58 4121.46 55.27 o -2 7 3 2144.66 2465.49 35.38 o 0 7 3 2612.97 2369.28 31.69 o 2 7 3 5034.06 4217.66 59.58 o 4 7 3 1834.19 2115.27 44.41 o 6 7 3 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