#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103304.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_2103304_Fobs loop_ _publ_author_name 'Cole, Jacqueline M.' 'Goeta, Andr\'es E.' 'Howard, Judith A. K.' 'McIntyre, Garry J.' _publ_section_title ; X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20K: charge-density and hydrogen-bonding analyses ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 690 _journal_page_last 700 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _exptl_crystal_F_000 182.00 _[local]_cod_data_source_file an0602MBANPsup2.hkl _[local]_cod_data_source_block MBANP #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx4 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 153.42 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 -10 0 757.01 706.60 51.29 o 1 -10 0 6623.25 6927.24 116.06 o 2 -10 0 76.89 170.09 75.14 o 3 -10 0 292.80 317.38 40.04 o 1 -9 0 940.97 1050.50 60.48 o 2 -9 0 1347.78 1316.45 65.67 o 3 -9 0 334.77 351.89 48.08 o 4 -9 0 39.00 60.36 37.23 o 0 -8 0 5860.23 6048.22 169.62 o 2 -8 0 1145.40 1205.73 88.41 o 3 -8 0 1051.79 1185.19 62.96 o 4 -8 0 168.33 275.72 75.14 o 5 -8 0 1030.07 937.78 52.57 o 6 -8 0 1990.01 2055.27 68.63 o 1 -7 0 962.44 1189.88 57.68 o 2 -7 0 905.85 958.24 61.65 o 3 -7 0 3801.77 3603.20 90.35 o 4 -7 0 768.30 991.69 60.24 o 5 -7 0 2393.48 2971.03 129.11 o 6 -7 0 1190.38 1534.34 60.98 o 0 -6 0 242.14 268.77 37.28 o 1 -6 0 5142.97 5311.77 132.00 o 2 -6 0 717.21 784.25 48.93 o 3 -6 0 1920.01 1990.57 67.26 o 4 -6 0 2236.48 2464.79 153.21 o 5 -6 0 2060.52 2292.63 179.15 o 6 -6 0 148.51 568.89 53.50 o 7 -6 0 1093.49 1030.78 59.67 o 1 -5 0 453.90 527.21 37.18 o 2 -5 0 427.62 470.65 29.00 o 3 -5 0 542.25 549.77 84.48 o 4 -5 0 241.77 311.89 44.01 o 5 -5 0 208.20 414.93 48.76 o 6 -5 0 495.86 965.13 59.56 o 7 -5 0 85.42 412.02 50.98 o 8 -5 0 1257.37 1169.78 55.76 o 0 -4 0 7420.40 7542.68 43.55 o 1 -4 0 121.35 139.11 21.20 o 2 -4 0 1954.10 1981.90 48.29 o 3 -4 0 3062.82 3571.04 88.64 o 4 -4 0 3223.87 3162.14 73.34 o 5 -4 0 220.08 266.75 44.40 o 6 -4 0 804.77 1058.94 60.83 o 7 -4 0 274.05 411.31 50.94 o 8 -4 0 217.68 401.57 43.70 o 1 -3 0 90.59 165.36 31.98 o 2 -3 0 1542.14 1418.50 35.70 o 3 -3 0 1761.15 1818.44 45.71 o 4 -3 0 143.64 345.35 35.80 o 5 -3 0 1429.90 1545.02 69.68 o 6 -3 0 1928.70 2481.02 78.39 o 7 -3 0 502.97 770.25 56.94 o 8 -3 0 13.52 161.35 68.50 o 0 -2 0 2989.80 3178.64 82.34 o 1 -2 0 102.10 80.90 15.15 o 2 -2 0 2350.15 2443.22 41.92 o 3 -2 0 2620.14 1976.69 69.90 o 4 -2 0 1508.43 1706.95 47.82 o 5 -2 0 2064.42 1906.37 61.46 o 6 -2 0 571.39 765.84 57.73 o 7 -2 0 108.75 447.18 51.60 o 8 -2 0 4096.35 3590.04 97.65 o 1 -1 0 3531.85 3576.87 36.73 o 2 -1 0 1177.98 1122.76 27.34 o 3 -1 0 289.09 250.81 25.26 o 4 -1 0 1078.13 1129.97 54.70 o 5 -1 0 1303.55 1076.92 131.60 o 6 -1 0 436.42 488.09 47.90 o 7 -1 0 59.62 42.50 44.03 o 8 -1 0 2009.29 2016.93 77.27 o 9 -1 0 2426.34 2353.84 86.85 o 1 0 0 346.39 345.73 15.65 o 2 0 0 114.34 84.25 12.78 o 3 0 0 6.18 142.53 22.90 o 4 0 0 950.44 992.72 28.51 o 5 0 0 142.35 165.25 33.20 o 6 0 0 636.25 831.71 84.26 o 7 0 0 2326.27 2322.85 78.99 o 8 0 0 629.63 886.02 68.29 o 9 0 0 1.03 260.30 40.58 o -3 -10 1 186.96 127.82 49.88 o -2 -10 1 77.96 107.07 51.76 o -1 -10 1 1644.28 1533.52 87.62 o 0 -10 1 1455.71 1180.90 77.94 o 1 -10 1 280.25 337.50 57.58 o 2 -10 1 4495.63 4077.89 127.41 o 3 -10 1 1302.44 1168.33 78.92 o -5 -9 1 258.45 386.34 58.80 o -4 -9 1 38.86 99.12 51.35 o -3 -9 1 233.83 269.27 64.84 o -2 -9 1 840.92 862.79 81.71 o -1 -9 1 145.93 163.11 60.44 o 0 -9 1 211.72 0.22 62.82 o 1 -9 1 374.66 451.96 68.80 o 2 -9 1 55.19 148.59 62.86 o 3 -9 1 357.62 266.34 42.91 o 4 -9 1 1634.36 1349.04 81.27 o -6 -8 1 2643.38 2424.97 102.61 o -5 -8 1 368.47 414.31 61.00 o -4 -8 1 157.30 201.17 63.74 o -3 -8 1 760.41 729.44 81.21 o -2 -8 1 221.79 305.92 57.98 o -1 -8 1 677.16 721.49 66.91 o 0 -8 1 2443.40 2646.91 123.67 o 1 -8 1 1657.83 1787.77 87.02 o 2 -8 1 1537.04 1609.17 91.75 o 3 -8 1 756.68 944.71 54.65 o 4 -8 1 1589.50 1789.85 68.25 o 5 -8 1 958.49 904.18 72.91 o 6 -8 1 4327.28 3947.99 127.16 o -6 -7 1 2824.41 2779.89 107.48 o -5 -7 1 2562.78 2785.64 121.59 o -4 -7 1 3191.46 3230.71 83.51 o -3 -7 1 533.52 966.27 68.07 o -2 -7 1 4482.82 4441.09 211.96 o -1 -7 1 714.35 814.56 50.95 o 0 -7 1 1618.36 1838.76 77.66 o 1 -7 1 715.69 853.13 71.31 o 2 -7 1 1080.33 1269.65 91.61 o 3 -7 1 714.74 942.52 55.88 o 4 -7 1 1213.39 1326.25 59.61 o 5 -7 1 3963.23 4022.51 93.51 o 6 -7 1 425.90 668.38 69.14 o -7 -6 1 426.82 553.44 63.39 o -6 -6 1 732.06 746.41 79.23 o -5 -6 1 671.94 803.06 52.54 o -4 -6 1 68.43 222.66 40.80 o -3 -6 1 15.70 89.71 39.03 o -2 -6 1 222.43 364.67 108.68 o -1 -6 1 1273.66 1455.49 79.51 o 0 -6 1 1009.37 1228.23 71.66 o 1 -6 1 1275.78 1425.03 79.36 o 2 -6 1 3341.29 3372.12 87.08 o 3 -6 1 54.52 164.62 40.67 o 4 -6 1 808.22 952.91 53.05 o 5 -6 1 3651.61 3656.63 88.40 o 6 -6 1 1958.48 1713.03 177.28 o 7 -6 1 496.43 590.97 64.93 o -8 -5 1 952.56 1024.20 76.15 o -7 -5 1 2638.36 2311.33 115.43 o -6 -5 1 1585.71 1841.26 70.67 o -5 -5 1 93.62 116.46 40.41 o -4 -5 1 1423.54 1591.19 61.45 o -3 -5 1 464.14 394.67 49.59 o -2 -5 1 983.21 1165.63 58.83 o -1 -5 1 429.47 490.49 52.01 o 0 -5 1 1234.33 1184.45 63.11 o 1 -5 1 203.69 264.09 48.21 o 2 -5 1 2258.12 2239.73 84.98 o 3 -5 1 872.66 820.71 69.36 o 4 -5 1 116.94 255.11 75.02 o 5 -5 1 1060.68 1094.72 90.56 o 6 -5 1 545.91 794.89 52.65 o 7 -5 1 48.29 193.14 41.94 o 8 -5 1 194.23 547.22 66.16 o -8 -4 1 287.61 325.37 59.34 o -7 -4 1 10.08 456.08 74.20 o -6 -4 1 1298.34 1446.82 61.37 o -5 -4 1 104.51 146.57 41.98 o -4 -4 1 650.00 641.01 40.50 o -3 -4 1 9496.01 9639.01 136.93 o -2 -4 1 4145.50 4266.67 83.98 o -1 -4 1 1970.65 2066.13 56.73 o 0 -4 1 861.97 884.82 50.47 o 1 -4 1 3259.38 3532.08 99.15 o 2 -4 1 1353.93 1433.27 64.93 o 3 -4 1 10432.71 10963.19 166.79 o 4 -4 1 207.77 316.67 59.43 o 5 -4 1 283.65 476.52 45.83 o 6 -4 1 1870.03 2210.01 182.83 o 7 -4 1 182.83 365.43 45.44 o 8 -4 1 654.50 885.79 73.92 o -8 -3 1 171.27 155.66 56.26 o -7 -3 1 292.19 519.75 73.10 o -6 -3 1 8015.33 7540.05 119.07 o -5 -3 1 2971.81 3410.19 80.46 o -4 -3 1 4875.00 5083.83 86.27 o -3 -3 1 450.96 557.44 44.75 o -2 -3 1 51.04 86.05 26.24 o -1 -3 1 1674.78 1792.23 49.97 o 0 -3 1 403.32 421.01 37.02 o 1 -3 1 742.96 831.71 44.56 o 2 -3 1 941.48 912.57 46.83 o 3 -3 1 1453.74 1580.91 67.29 o 4 -3 1 278.86 350.45 54.50 o 5 -3 1 1553.08 1399.96 64.98 o 6 -3 1 879.54 1311.20 109.29 o 7 -3 1 950.06 1064.15 58.02 o 8 -3 1 64.90 293.79 58.08 o -8 -2 1 2336.96 2887.59 126.37 o -7 -2 1 1001.45 1102.14 109.78 o -6 -2 1 895.92 1227.23 59.25 o -5 -2 1 1044.95 920.01 58.28 o -4 -2 1 271.98 344.92 43.53 o -3 -2 1 1056.06 776.74 42.14 o -2 -2 1 169.44 181.72 28.00 o -1 -2 1 2640.27 2586.48 48.40 o 0 -2 1 1627.03 1579.25 44.53 o 1 -2 1 325.24 299.07 28.47 o 2 -2 1 578.50 683.46 41.74 o 3 -2 1 1736.91 1496.40 58.68 o 4 -2 1 3220.93 3394.90 95.23 o 5 -2 1 1121.18 1176.12 80.52 o 6 -2 1 642.99 947.11 78.51 o 7 -2 1 903.57 1182.86 59.52 o 8 -2 1 170.35 1484.97 65.59 x -9 -1 1 2488.81 2281.28 101.73 o -8 -1 1 2369.27 2146.02 110.44 o -7 -1 1 48.95 197.65 50.08 o -6 -1 1 799.62 843.45 52.69 o -5 -1 1 389.22 525.37 82.77 o -4 -1 1 1129.46 1165.72 54.21 o -2 -1 1 5252.79 5525.92 76.59 o -1 -1 1 3392.93 3517.37 48.34 o 0 -1 1 2839.82 2747.73 30.62 o 1 -1 1 81.65 89.51 18.61 o 2 -1 1 5512.37 5696.17 89.95 o 3 -1 1 340.48 294.76 35.80 o 4 -1 1 868.96 1067.10 60.25 o 5 -1 1 6995.58 6376.39 186.43 o 6 -1 1 73.76 378.61 65.56 o 7 -1 1 357.31 601.03 88.93 o 8 -1 1 80.71 779.59 65.28 o 9 -1 1 2704.54 2532.99 106.16 o -9 0 1 468.25 385.68 62.51 o -8 0 1 1174.63 1146.64 90.54 o -7 0 1 1432.40 1687.69 65.37 o -6 0 1 303.41 666.98 150.08 o -5 0 1 555.90 698.10 69.79 o -4 0 1 353.69 521.67 43.68 o -3 0 1 464.07 598.10 37.71 o -2 0 1 1665.11 1329.93 37.59 o -1 0 1 959.73 946.95 22.35 o 1 0 1 21875.77 22174.44 73.84 o 2 0 1 510.93 339.01 29.79 o 3 0 1 7880.18 7685.54 87.39 o 4 0 1 2326.08 2626.01 82.22 o 5 0 1 52.99 52.39 46.95 o 6 0 1 80.65 263.68 62.45 o 7 0 1 408.99 721.65 58.22 o 8 0 1 1739.97 1568.16 66.09 o 9 0 1 58.49 457.59 63.33 o -2 -10 2 817.83 803.04 68.89 o -1 -10 2 506.91 474.69 63.20 o 0 -10 2 287.22 237.09 56.51 o 1 -10 2 62.53 101.01 52.01 o 2 -10 2 996.83 858.26 71.56 o 3 -10 2 35.64 57.83 48.27 o -5 -9 2 206.28 263.40 52.11 o -4 -9 2 462.12 519.00 61.94 o -2 -9 2 36.76 92.99 61.22 o -1 -9 2 2629.69 2642.42 117.92 o 0 -9 2 822.29 728.81 77.85 o 1 -9 2 133.28 4.90 59.59 o 2 -9 2 262.18 313.56 67.57 o 3 -9 2 90.90 112.14 42.35 o 4 -9 2 2311.31 1981.34 94.25 o -6 -8 2 1506.49 1449.20 84.79 o -5 -8 2 426.28 331.09 59.71 o -4 -8 2 737.46 788.87 81.90 o -3 -8 2 1641.47 1552.44 98.02 o -2 -8 2 110.04 189.92 53.40 o -1 -8 2 558.84 552.44 64.77 o 0 -8 2 721.64 875.58 74.48 o 1 -8 2 1172.62 1138.94 76.62 o 2 -8 2 615.24 655.51 60.58 o 3 -8 2 1132.91 1044.42 56.89 o 4 -8 2 4868.37 5001.99 132.34 o 5 -8 2 1615.10 1914.43 94.44 o 6 -8 2 2685.87 2435.94 103.15 o -6 -7 2 2638.80 2670.61 106.07 o -5 -7 2 688.53 851.16 83.22 o -4 -7 2 227.56 382.79 61.00 o -3 -7 2 11126.20 11259.56 341.26 o -2 -7 2 777.28 718.96 52.17 o -1 -7 2 501.15 672.22 71.00 o 0 -7 2 3950.81 4038.88 101.12 o 1 -7 2 216.05 172.60 70.18 o 2 -7 2 70.07 173.01 41.88 o 3 -7 2 1766.80 2071.73 67.87 o 4 -7 2 998.34 1233.59 59.55 o 5 -7 2 701.85 1044.27 64.32 o 6 -7 2 635.23 663.88 67.76 o -7 -6 2 211.53 232.91 56.79 o -6 -6 2 1260.82 1431.88 93.28 o -5 -6 2 323.57 486.87 62.68 o -4 -6 2 19.70 40.08 38.93 o -3 -6 2 39.67 124.28 39.62 o -2 -6 2 1098.91 1069.81 53.05 o -1 -6 2 6311.78 6894.38 154.12 o 0 -6 2 1315.08 1384.18 78.13 o 1 -6 2 4345.08 4349.01 140.95 o 2 -6 2 5522.56 5978.63 129.66 o 3 -6 2 1931.05 2099.25 67.98 o 4 -6 2 208.57 244.19 42.62 o 5 -6 2 1306.76 1540.88 64.63 o 6 -6 2 1633.92 1592.43 64.85 o 7 -6 2 94.00 168.55 55.19 o -8 -5 2 520.53 592.01 65.34 o -7 -5 2 832.94 1168.45 92.33 o -6 -5 2 1235.15 1549.92 64.22 o -5 -5 2 786.10 908.86 69.30 o -4 -5 2 598.81 665.29 49.15 o -3 -5 2 297.19 418.93 50.72 o -2 -5 2 319.79 335.08 45.51 o -1 -5 2 339.57 553.88 52.26 o 0 -5 2 1188.42 1199.85 65.18 o 1 -5 2 2172.71 2321.04 82.31 o 2 -5 2 4331.89 4368.37 126.50 o 3 -5 2 606.86 586.88 64.24 o 4 -5 2 664.69 707.54 63.64 o 5 -5 2 1283.03 1247.35 99.99 o 6 -5 2 1698.41 1754.30 67.28 o 7 -5 2 274.54 335.83 45.55 o -8 -4 2 87.86 296.87 56.70 o -7 -4 2 2283.60 2743.77 122.29 o -6 -4 2 312.31 1028.92 73.95 o -5 -4 2 111.73 100.29 56.85 o -4 -4 2 1057.47 974.87 83.30 o -3 -4 2 661.81 885.32 53.14 o -2 -4 2 129.16 163.96 37.34 o -1 -4 2 903.66 881.17 41.83 o 0 -4 2 2210.09 2234.61 71.12 o 1 -4 2 1114.93 1114.78 53.77 o 2 -4 2 1013.46 1052.17 59.49 o 3 -4 2 2646.69 3151.49 101.79 o 4 -4 2 1091.24 1131.87 76.84 o 5 -4 2 2109.11 2211.68 70.72 o 6 -4 2 1000.96 1245.96 110.92 o 7 -4 2 527.14 724.95 84.62 o 8 -4 2 2154.52 1720.77 90.57 o -8 -3 2 307.49 352.34 61.66 o -7 -3 2 553.38 702.47 78.73 o -6 -3 2 358.22 1178.34 84.18 o -5 -3 2 6421.90 6346.36 107.20 o -4 -3 2 6440.52 6525.10 120.99 o -3 -3 2 2210.20 2352.12 66.82 o -2 -3 2 2629.50 2370.54 58.96 o -1 -3 2 989.84 1053.71 41.80 o 0 -3 2 528.58 464.06 39.19 o 1 -3 2 157.95 144.38 33.91 o 2 -3 2 712.75 675.92 45.19 o 3 -3 2 2391.11 2424.62 79.92 o 4 -3 2 200.99 223.04 52.52 o 5 -3 2 292.38 412.26 45.21 o 6 -3 2 2163.07 2435.67 106.87 o 7 -3 2 1728.47 1705.70 117.23 o 8 -3 2 686.63 731.26 70.49 o -8 -2 2 4.22 645.31 78.35 o -7 -2 2 277.09 536.19 64.18 o -6 -2 2 2638.47 2563.72 105.63 o -5 -2 2 1572.43 1309.04 50.04 o -4 -2 2 944.37 1082.32 58.83 o -3 -2 2 826.33 632.33 39.76 o -2 -2 2 716.05 646.48 48.57 o -1 -2 2 346.15 282.63 24.11 o 0 -2 2 774.25 776.08 35.83 o 1 -2 2 530.12 540.90 33.28 o 2 -2 2 392.27 411.53 59.78 o 3 -2 2 1524.02 1342.88 56.73 o 4 -2 2 932.76 1148.03 66.12 o 5 -2 2 9015.05 9155.33 169.11 o 6 -2 2 219.12 412.46 65.78 o 7 -2 2 3323.15 3062.72 81.81 o 8 -2 2 2693.23 3222.12 86.82 o -9 -1 2 1844.69 1953.71 93.47 o -7 -1 2 771.24 879.23 54.31 o -6 -1 2 1972.85 2012.59 68.44 o -5 -1 2 3560.11 2781.00 200.84 o -4 -1 2 2790.35 2828.76 73.57 o -3 -1 2 507.85 640.06 39.41 o -2 -1 2 5152.38 5350.02 76.06 o -1 -1 2 1330.23 1332.45 31.84 o 0 -1 2 2703.23 2835.20 48.49 o 1 -1 2 326.71 360.16 24.51 o 2 -1 2 2534.71 2521.99 59.68 o 3 -1 2 1379.67 1066.82 49.22 o 4 -1 2 3967.15 4091.08 99.75 o 5 -1 2 1013.40 849.37 71.78 o 6 -1 2 1764.73 1884.19 96.01 o 7 -1 2 1497.80 1446.58 62.51 o 8 -1 2 1108.89 934.17 56.88 o -9 0 2 453.47 611.59 65.94 o -8 0 2 732.04 951.48 86.62 o -7 0 2 182.00 368.24 45.58 o -6 0 2 2960.32 2627.15 196.99 o -5 0 2 510.65 438.51 48.12 o -4 0 2 1206.93 1276.25 54.34 o -3 0 2 7858.61 8060.61 103.05 o -2 0 2 205.56 106.89 21.81 o -1 0 2 17.52 56.92 13.33 o 0 0 2 1.88 -253.87 68.10 < 1 0 2 734.30 775.73 27.72 o 2 0 2 1449.77 1356.24 45.38 o 3 0 2 151.47 279.05 39.28 o 4 0 2 2695.56 3065.25 87.12 o 5 0 2 1967.53 1509.04 79.10 o 6 0 2 798.50 934.73 77.06 o 7 0 2 22.20 123.47 42.30 o 8 0 2 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