#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012031.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_2012031_Fobs loop_ _publ_author_name 'Davison, Jo C.' 'Foreman, Mark R. St J.' 'Howie, R. Alan' 'Plater, M. John' 'Skakle, Janet M. S.' _publ_section_title ; A new polymorph, form C, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 690 _journal_page_last 693 _journal_volume 57 _journal_year 2001 _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 98.795 _cell_angle_gamma 90.000 _cell_length_a 11.2779 _cell_length_b 13.3386 _cell_length_c 15.8739 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file gg1036A150sup4.hkl _[local]_cod_data_source_block A(150) #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ref. Number: 133890 Ref. Code: PIFDUD Space Group: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.13 _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 2 0 0 2739.15 2639.25 107.98 o 3 0 0 342.98 401.08 13.37 o 4 0 0 192.05 260.21 10.72 o 5 0 0 277.98 317.24 15.34 o 6 0 0 2216.38 2648.49 83.38 o 7 0 0 5496.92 6577.42 280.65 o 8 0 0 18426.74 22433.61 911.34 o 9 0 0 1161.09 1390.91 81.24 o 10 0 0 28.98 50.49 21.75 o 11 0 0 392.60 478.67 41.00 o 12 0 0 640.87 786.33 62.82 o 13 0 0 87.24 77.09 42.46 o 14 0 0 358.50 386.48 56.93 o 2 1 0 830.18 852.18 20.12 o 3 1 0 102.76 98.82 3.84 o 4 1 0 592.18 653.25 15.33 o 5 1 0 1260.01 1350.42 31.38 o 6 1 0 6248.99 6583.31 145.52 o 7 1 0 5795.39 6423.45 194.68 o 8 1 0 9.15 14.19 10.11 o 9 1 0 312.60 350.59 33.28 o 10 1 0 1765.84 2167.90 81.45 o 11 1 0 1532.63 1790.50 83.84 o 12 1 0 366.27 486.80 32.96 o 13 1 0 686.16 797.52 48.16 o 14 1 0 144.56 137.50 36.22 o 0 2 0 45750.59 42327.39 1881.63 o 1 2 0 17170.79 17305.50 318.17 o 2 2 0 7664.64 8216.38 156.23 o 3 2 0 4566.80 5322.67 113.55 o 4 2 0 141.26 115.86 7.16 o 5 2 0 113.10 104.81 6.45 o 6 2 0 308.32 331.88 12.73 o 7 2 0 8608.38 9117.85 325.77 o 8 2 0 7123.61 7989.31 261.89 o 9 2 0 1050.39 1287.27 45.45 o 10 2 0 307.59 319.39 22.36 o 11 2 0 422.91 521.99 31.64 o 12 2 0 822.73 955.52 51.72 o 13 2 0 25.65 24.31 49.80 o 14 2 0 67.89 7.79 30.74 o 1 3 0 36679.75 36570.41 655.95 o 2 3 0 665.23 730.75 14.90 o 3 3 0 6232.46 7062.77 145.95 o 4 3 0 30.64 40.85 10.48 o 5 3 0 4821.75 5932.89 145.44 o 6 3 0 4325.44 4517.31 251.65 o 7 3 0 2323.80 2100.56 94.96 o 8 3 0 75.17 75.32 16.76 o 9 3 0 868.45 823.35 39.33 o 10 3 0 153.61 162.76 19.99 o 11 3 0 182.11 192.69 23.29 o 12 3 0 89.85 115.49 24.88 o 13 3 0 547.58 623.44 44.31 o 14 3 0 192.54 173.04 37.52 o 0 4 0 17172.66 16639.76 518.12 o 1 4 0 15737.49 15023.93 267.63 o 2 4 0 650.17 693.65 14.51 o 3 4 0 1426.34 1617.95 32.29 o 4 4 0 975.98 1124.55 32.88 o 5 4 0 165.08 203.50 13.49 o 6 4 0 428.70 414.43 15.18 o 7 4 0 3782.57 3604.16 153.28 o 8 4 0 2758.51 2357.52 132.15 o 9 4 0 1491.58 1254.40 78.54 o 10 4 0 49.22 58.74 20.19 o 11 4 0 94.87 122.71 23.31 o 12 4 0 444.17 469.62 35.46 o 13 4 0 154.51 190.50 46.58 o 14 4 0 1.56 -24.24 36.29 o 1 5 0 5361.60 5724.44 117.90 o 2 5 0 420.48 403.57 10.18 o 3 5 0 1438.27 1518.39 30.43 o 4 5 0 1013.41 1135.93 41.38 o 5 5 0 3860.72 4032.59 197.77 o 6 5 0 2402.75 2585.32 265.20 o 7 5 0 473.61 441.19 20.49 o 8 5 0 51.30 42.26 27.50 o 9 5 0 343.47 318.39 24.86 o 10 5 0 6.96 17.46 16.12 o 11 5 0 18.83 32.05 24.00 o 12 5 0 216.91 180.18 27.60 o 13 5 0 248.71 265.13 35.83 o 0 6 0 1005.27 1148.98 37.03 o 1 6 0 579.97 432.45 15.03 o 2 6 0 7924.70 7994.20 148.33 o 3 6 0 1358.35 1510.07 31.64 o 4 6 0 157.48 146.54 7.19 o 5 6 0 23.26 11.63 13.13 o 6 6 0 1026.70 948.54 47.58 o 7 6 0 1079.72 997.85 47.79 o 8 6 0 103.31 91.43 16.27 o 9 6 0 13.28 28.62 15.05 o 10 6 0 631.06 442.17 44.05 o 11 6 0 405.62 368.72 37.37 o 12 6 0 252.14 182.43 30.01 o 13 6 0 40.98 29.05 33.66 o 1 7 0 1606.86 1480.04 31.70 o 2 7 0 1172.85 1167.11 24.94 o 3 7 0 3060.07 3031.60 63.04 o 4 7 0 618.94 655.92 17.05 o 5 7 0 2237.66 2370.59 82.11 o 6 7 0 18.17 28.96 11.03 o 7 7 0 132.52 135.56 26.46 o 8 7 0 106.51 84.36 21.40 o 9 7 0 94.19 53.30 13.75 o 10 7 0 228.01 249.71 22.39 o 11 7 0 4.11 -21.91 21.91 o 12 7 0 206.07 245.38 42.53 o 13 7 0 35.71 49.08 46.06 o 0 8 0 174.72 154.84 11.26 o 1 8 0 0.41 14.18 5.34 o 2 8 0 2219.49 2080.60 42.48 o 3 8 0 370.49 361.08 11.85 o 4 8 0 962.86 940.25 26.73 o 5 8 0 559.69 499.75 19.89 o 6 8 0 2667.91 2794.56 112.00 o 7 8 0 8.65 -10.17 12.90 o 8 8 0 227.51 190.33 27.22 o 9 8 0 291.08 286.19 28.71 o 10 8 0 9.31 22.40 19.94 o 11 8 0 291.47 299.39 30.26 o 12 8 0 172.71 170.61 36.43 o 1 9 0 1352.55 1336.84 28.21 o 2 9 0 8.03 2.80 7.16 o 3 9 0 1838.34 1793.55 54.21 o 4 9 0 15.23 24.93 12.02 o 5 9 0 361.76 409.96 23.96 o 6 9 0 1844.02 1657.50 77.30 o 7 9 0 532.07 412.80 35.60 o 8 9 0 163.30 159.81 34.25 o 9 9 0 0.28 0.76 23.90 o 10 9 0 66.70 69.81 21.63 o 11 9 0 175.22 165.28 27.49 o 12 9 0 422.78 392.94 47.65 o 0 10 0 3283.92 3239.09 97.60 o 1 10 0 70.79 60.49 23.43 o 2 10 0 813.18 733.04 54.09 o 3 10 0 154.50 148.52 12.15 o 4 10 0 992.81 953.73 43.22 o 5 10 0 527.62 592.39 35.25 o 6 10 0 950.26 1025.62 55.41 o 7 10 0 7.58 14.53 14.59 o 8 10 0 86.27 85.39 20.19 o 9 10 0 47.59 32.06 21.12 o 10 10 0 11.61 21.05 38.92 o 11 10 0 99.90 80.97 52.05 o 1 11 0 1432.59 1466.69 45.05 o 2 11 0 1159.46 1102.34 35.28 o 3 11 0 39.97 48.18 11.19 o 4 11 0 31.69 26.88 12.78 o 5 11 0 1300.72 1103.61 53.19 o 6 11 0 1771.79 1552.77 76.74 o 7 11 0 676.51 612.90 46.20 o 8 11 0 80.63 111.36 39.55 o 9 11 0 322.74 326.09 65.21 o 10 11 0 73.18 38.58 32.48 o 11 11 0 30.60 18.31 30.76 o 0 12 0 256.17 272.75 24.59 o 1 12 0 735.68 719.30 28.90 o 2 12 0 2.11 -0.88 12.22 o 3 12 0 415.89 411.26 23.55 o 4 12 0 4.05 21.68 13.85 o 5 12 0 648.04 605.69 48.34 o 6 12 0 256.65 239.54 43.25 o 7 12 0 1823.60 1570.92 90.73 o 8 12 0 87.91 83.34 34.35 o 9 12 0 14.80 -5.54 31.51 o 10 12 0 27.67 48.69 30.94 o 1 13 0 65.04 54.86 14.10 o 2 13 0 150.77 171.01 18.73 o 3 13 0 50.20 52.07 23.45 o 4 13 0 316.69 327.65 46.16 o 5 13 0 191.54 216.90 20.76 o 6 13 0 3596.13 3316.94 168.93 o 7 13 0 729.73 589.42 48.62 o 8 13 0 11.06 -10.59 20.83 o 9 13 0 214.36 200.11 31.46 o 0 14 0 1362.90 1329.20 67.74 o 1 14 0 2200.72 2352.12 110.33 o 2 14 0 327.59 328.60 22.65 o 3 14 0 111.82 104.21 37.68 o 4 14 0 732.41 740.04 69.02 o 5 14 0 20.25 19.94 22.23 o 6 14 0 502.09 455.40 47.44 o 7 14 0 823.66 568.78 59.50 o 8 14 0 43.78 56.06 25.39 o 1 15 0 12.84 -1.73 24.59 o 2 15 0 375.52 427.74 27.80 o 3 15 0 256.31 310.57 40.52 o 4 15 0 21.64 55.27 26.46 o 5 15 0 929.18 927.90 148.91 o 6 15 0 1696.42 1521.95 107.36 o 7 15 0 302.51 363.84 33.28 o 0 16 0 784.57 944.80 67.32 o 1 16 0 491.29 494.87 34.56 o 2 16 0 1257.69 1324.71 59.23 o 3 16 0 6.93 16.12 19.56 o 4 16 0 931.72 1254.74 87.96 o 5 16 0 215.01 303.16 50.84 o -14 1 1 40.70 34.37 34.28 o -13 1 1 58.45 38.33 27.72 o -12 1 1 21.34 15.47 21.93 o -11 1 1 0.60 -16.80 18.93 o -10 1 1 787.02 842.27 36.46 o -9 1 1 240.42 271.71 19.14 o -8 1 1 729.29 828.81 33.34 o -7 1 1 443.68 508.02 23.31 o -6 1 1 1310.17 1447.31 32.20 o -5 1 1 3777.87 4331.46 83.84 o -4 1 1 1390.06 1699.40 35.22 o -3 1 1 8259.68 8608.88 747.78 o -2 1 1 2974.61 3073.84 151.92 o 2 1 1 4726.52 4708.38 123.61 o 3 1 1 16729.05 17125.89 443.12 o 4 1 1 478.18 512.89 13.51 o 5 1 1 3.69 5.96 4.54 o 6 1 1 779.14 857.77 40.02 o 7 1 1 913.21 1064.59 58.01 o 8 1 1 1011.89 1129.53 38.33 o 9 1 1 363.61 396.33 22.23 o 10 1 1 137.94 162.32 20.48 o 11 1 1 294.47 271.56 23.78 o 12 1 1 24.31 23.81 24.10 o 13 1 1 53.82 61.34 29.18 o 14 1 1 30.65 43.60 34.46 o -14 2 1 12.21 -21.91 32.14 o -13 2 1 3.79 0.75 28.95 o -12 2 1 133.14 167.76 25.90 o -11 2 1 117.39 139.53 20.16 o -10 2 1 751.80 838.94 53.82 o -9 2 1 189.97 176.62 15.52 o -8 2 1 2101.29 2158.25 79.80 o -7 2 1 2178.48 2494.88 83.31 o -6 2 1 414.93 474.93 13.79 o -5 2 1 1710.41 1870.96 57.16 o -4 2 1 1.59 4.76 3.86 o -3 2 1 171.26 190.35 9.53 o -2 2 1 38050.02 40768.23 812.34 o -1 2 1 2247.75 2079.15 41.83 o 0 2 1 4474.04 4393.44 95.78 o 1 2 1 6677.63 6751.17 256.54 o 2 2 1 502.66 567.31 13.82 o 3 2 1 516.67 588.57 13.83 o 4 2 1 1564.28 1649.64 36.15 o 5 2 1 52.07 45.78 4.97 o 6 2 1 46.09 48.62 7.36 o 7 2 1 543.43 580.32 23.09 o 8 2 1 36.55 40.97 11.42 o 9 2 1 48.95 62.78 13.94 o 10 2 1 1.54 -15.35 17.00 o 11 2 1 227.01 212.46 25.10 o 12 2 1 1078.09 1219.06 97.83 o 13 2 1 105.38 94.30 44.26 o 14 2 1 145.26 124.39 36.65 o -14 3 1 228.83 161.69 39.61 o -13 3 1 464.61 471.84 39.24 o -12 3 1 357.54 343.00 35.88 o -11 3 1 20.88 11.02 19.55 o -10 3 1 1.36 -7.76 15.21 o -9 3 1 551.90 620.52 53.47 o -8 3 1 22.67 31.66 11.78 o -7 3 1 216.45 183.49 23.72 o -6 3 1 1756.18 1652.16 37.74 o -5 3 1 1478.30 1709.28 61.19 o -4 3 1 1148.43 1214.64 27.25 o -3 3 1 1372.21 1521.27 32.29 o -2 3 1 277.00 297.76 7.24 o -1 3 1 38735.21 38118.44 739.10 o 0 3 1 2768.12 2643.59 49.84 o 1 3 1 1178.23 1190.34 26.13 o 2 3 1 4228.68 4487.93 167.67 o 3 3 1 949.92 915.86 20.29 o 4 3 1 4.71 5.26 4.39 o 5 3 1 3962.82 4444.33 97.68 o 6 3 1 4579.25 4940.21 138.63 o 7 3 1 2162.60 1928.17 89.90 o 8 3 1 1571.71 1665.91 122.97 o 9 3 1 675.89 673.63 32.20 o 10 3 1 877.95 920.30 117.85 o 11 3 1 526.49 557.40 56.59 o 12 3 1 77.75 86.96 25.14 o 13 3 1 368.14 480.96 41.30 o 14 3 1 4.28 -9.14 55.06 o -14 4 1 50.61 101.47 55.82 o -13 4 1 3.05 57.93 29.21 o -12 4 1 72.80 99.65 26.51 o -11 4 1 130.01 143.66 54.44 o -10 4 1 1161.16 1048.85 71.72 o -9 4 1 46.37 38.90 15.31 o -8 4 1 4192.29 3941.26 179.32 o -7 4 1 5627.38 5321.78 250.87 o -6 4 1 216.52 246.04 11.38 o -5 4 1 200.69 167.47 7.67 o -4 4 1 3489.18 3995.63 85.75 o -3 4 1 1709.89 1971.59 43.09 o -2 4 1 17958.37 18369.91 353.52 o -1 4 1 1060.03 1040.92 21.39 o 0 4 1 16520.97 15495.19 295.89 o 1 4 1 2907.16 2995.16 64.16 o 2 4 1 842.65 1048.15 27.61 o 3 4 1 1741.80 1748.10 42.57 o 4 4 1 22.75 27.44 4.81 o 5 4 1 7882.34 8479.90 451.80 o 6 4 1 2311.81 2311.24 183.61 o 7 4 1 320.19 311.40 16.82 o 8 4 1 19.69 16.79 11.97 o 9 4 1 138.64 123.54 16.02 o 10 4 1 407.05 377.01 28.81 o 11 4 1 1188.26 1256.03 59.72 o 12 4 1 2683.04 2955.11 202.52 o 13 4 1 221.79 231.80 35.88 o -13 5 1 849.61 842.67 93.05 o -12 5 1 265.32 294.06 30.91 o -11 5 1 156.92 131.30 22.55 o -10 5 1 61.26 47.54 19.48 o -9 5 1 1467.99 1317.84 85.12 o -8 5 1 63.98 50.71 11.97 o -7 5 1 4083.63 3764.23 148.84 o -6 5 1 5738.55 5922.53 245.89 o -5 5 1 1351.64 1516.32 34.87 o -4 5 1 2014.89 2178.68 57.46 o -3 5 1 919.40 933.70 20.66 o -2 5 1 5328.53 5227.77 106.92 o -1 5 1 16075.94 15701.98 283.78 o 0 5 1 4228.33 4185.49 81.15 o 1 5 1 912.37 859.87 23.15 o 2 5 1 2359.03 2644.80 52.36 o 3 5 1 115.33 109.15 5.84 o 4 5 1 3131.77 3626.22 77.08 o 5 5 1 3372.90 3851.14 134.85 o 6 5 1 6079.88 6107.69 240.89 o 7 5 1 1248.48 1106.11 57.28 o 8 5 1 1289.52 1161.31 63.31 o 9 5 1 727.19 668.77 68.57 o 10 5 1 1210.25 1052.71 64.34 o 11 5 1 1144.51 1109.29 69.12 o 12 5 1 54.27 105.31 28.91 o 13 5 1 672.82 755.59 52.41 o -13 6 1 152.85 232.26 36.11 o -12 6 1 621.17 553.17 39.79 o -11 6 1 78.74 58.76 28.88 o -10 6 1 37.34 38.16 21.40 o -9 6 1 9.02 -0.15 14.73 o -8 6 1 3634.89 3285.21 164.91 o -7 6 1 6565.23 6651.25 250.87 o -6 6 1 19.92 9.79 24.48 o -5 6 1 2922.39 3082.70 151.02 o -4 6 1 10.54 11.76 6.66 o -3 6 1 115.51 108.79 5.65 o -2 6 1 4398.48 4471.05 81.68 o -1 6 1 141.82 114.35 9.35 o 0 6 1 23056.41 22971.64 484.86 o 1 6 1 3886.25 4014.87 77.19 o 2 6 1 1483.15 1494.14 29.20 o 3 6 1 1957.56 1902.10 58.78 o 4 6 1 1814.11 1760.70 46.24 o 5 6 1 12431.27 13104.09 470.24 o 6 6 1 870.31 810.08 39.96 o 7 6 1 232.01 229.15 45.30 o 8 6 1 25.14 19.92 13.61 o 9 6 1 6.88 20.61 14.93 o 10 6 1 0.33 -9.92 17.59 o 11 6 1 1465.73 1428.20 317.63 o 12 6 1 2330.37 2811.38 447.74 o 13 6 1 1247.22 1461.36 242.03 o -13 7 1 1293.87 1164.29 95.17 o -12 7 1 700.04 727.44 149.64 o -11 7 1 25.54 37.10 23.70 o -10 7 1 52.59 60.43 15.16 o -9 7 1 15.25 -3.92 13.85 o -8 7 1 637.36 538.85 39.96 o -7 7 1 419.89 386.57 19.77 o -6 7 1 6932.65 6827.73 255.99 o -5 7 1 2408.07 2507.10 133.97 o -4 7 1 3.07 -4.25 9.23 o -3 7 1 4.37 6.70 5.73 o -2 7 1 5854.54 6026.22 114.75 o -1 7 1 15222.90 14541.86 306.40 o 0 7 1 342.45 274.04 8.87 o 1 7 1 669.04 676.91 16.62 o 2 7 1 66.44 53.21 6.02 o 3 7 1 1565.53 1737.36 37.00 o 4 7 1 19.24 23.36 6.19 o 5 7 1 1421.31 1448.10 102.02 o 6 7 1 7183.18 7060.17 245.81 o 7 7 1 4944.76 5221.49 194.21 o 8 7 1 272.50 284.29 25.25 o 9 7 1 43.11 34.40 15.97 o 10 7 1 5.81 -11.22 20.26 o 11 7 1 728.65 631.73 55.20 o 12 7 1 11.43 -9.46 27.24 o 13 7 1 498.80 607.84 84.67 o -12 8 1 519.18 526.62 99.60 o -11 8 1 150.21 164.64 47.51 o -10 8 1 30.79 37.82 21.30 o -9 8 1 192.26 178.67 20.54 o -8 8 1 1387.88 1624.67 75.15 o -7 8 1 1149.91 1035.60 55.27 o -6 8 1 245.15 261.27 16.24 o -5 8 1 214.06 222.94 14.89 o -4 8 1 302.82 308.01 12.79 o -3 8 1 1485.58 1407.48 35.56 o -2 8 1 2020.63 1963.03 40.34 o -1 8 1 1980.13 1868.63 42.35 o 0 8 1 2042.77 1708.16 36.04 o 1 8 1 1114.24 1067.43 23.60 o 2 8 1 8.09 14.71 5.98 o 3 8 1 501.13 510.93 14.70 o 4 8 1 4581.10 4271.09 116.05 o 5 8 1 4314.69 4130.07 150.78 o 6 8 1 3222.79 2759.66 111.51 o 7 8 1 1095.65 962.32 51.74 o 8 8 1 22.41 28.01 23.96 o 9 8 1 12.20 4.61 16.28 o 10 8 1 3.98 1.39 14.74 o 11 8 1 1236.46 1049.80 95.65 o 12 8 1 1550.57 1256.61 107.70 o -12 9 1 32.63 13.96 32.77 o -11 9 1 49.15 28.62 24.34 o -10 9 1 67.11 91.15 22.00 o -9 9 1 158.39 129.18 27.25 o -8 9 1 270.29 266.61 42.28 o -7 9 1 1105.75 1080.69 53.82 o -6 9 1 4445.12 4823.12 322.48 o -5 9 1 2038.53 2045.63 171.28 o -4 9 1 280.29 227.06 28.55 o -3 9 1 1773.40 1631.70 66.03 o -2 9 1 6713.26 6501.61 147.00 o -1 9 1 6872.90 6939.60 145.79 o 0 9 1 350.21 306.11 10.53 o 1 9 1 156.43 197.71 9.02 o 2 9 1 33.94 29.44 16.51 o 3 9 1 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