#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225359.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_2225359_Fobs loop_ _publ_author_name 'Delferro, Massimiliano' 'Weberski, Jr, Michael P.' 'Rodriguez, Brandon A.' 'Marks, Tobin J.' _publ_section_title ; Tetraaquabis{\m~2~-2,7-bis[(2,6-diisopropylphenyl)iminomethyl]naphthalene-1,8-diolato}di-\m~3~-hydroxido-di-\m~2~-hydroxido-bis(trimethylphosphine oxide)tetranickel(II)--trimethylphosphine oxide--diethyl ether--water (1/2/2/2) ; _journal_coeditor_code RZ2413 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m257 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.109 _cell_angle_beta 72.759 _cell_angle_gamma 83.782 _cell_length_a 11.9818 _cell_length_b 13.7937 _cell_length_c 16.2215 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8356 _[local]_cod_data_source_file rz2413Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s17z_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.17 _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, -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 1 0 0 26435.45 -0.40 3.62 o 2 0 0 1963.85 1376.72 48.22 o 3 0 0 1609.14 2442.53 54.25 o 4 0 0 1942.17 2023.79 58.67 o 5 0 0 516.98 560.60 39.38 o 6 0 0 842.87 1056.90 54.25 o 7 0 0 751.18 839.90 52.24 o 8 0 0 292.93 372.13 41.39 o 9 0 0 818.72 911.15 42.10 o 10 0 0 114.17 104.08 31.11 o 11 0 0 0.10 6.55 24.39 o 12 0 0 10.29 -18.25 21.73 o 13 0 0 153.64 161.36 39.49 o -13 1 0 76.29 87.36 36.08 o -12 1 0 87.65 98.66 27.98 o -11 1 0 30.76 14.84 21.80 o -10 1 0 614.92 586.11 64.30 o -9 1 0 987.03 977.25 64.96 o -8 1 0 1.81 2.44 15.64 o -7 1 0 2337.44 2395.51 87.20 o -6 1 0 176.65 231.88 34.16 o -5 1 0 228.80 366.10 34.56 o -4 1 0 110.12 185.66 26.52 o -3 1 0 1007.85 538.10 30.94 o 0 1 0 21520.85 3.62 4.02 o 1 1 0 4695.62 1.39 1.83 o 2 1 0 39044.61 39074.19 320.28 o 3 1 0 1449.55 1875.24 67.10 o 4 1 0 541.66 276.62 18.75 o 5 1 0 465.86 170.79 26.92 o 6 1 0 1991.87 2003.70 66.31 o 7 1 0 1188.44 1166.21 55.06 o 8 1 0 13.34 15.69 24.51 o 9 1 0 750.14 855.79 61.18 o 10 1 0 284.75 266.57 42.86 o 11 1 0 272.24 453.15 50.98 o 12 1 0 133.73 164.94 30.35 o 13 1 0 10.62 16.25 28.86 o -13 2 0 71.16 66.72 41.05 o -12 2 0 338.20 336.80 48.44 o -11 2 0 0.49 6.41 20.25 o -10 2 0 422.51 446.55 54.77 o -9 2 0 80.23 73.85 24.14 o -8 2 0 910.99 844.42 86.20 o -7 2 0 277.55 278.09 39.78 o -6 2 0 140.73 162.35 32.15 o -5 2 0 1613.00 1713.95 65.10 o -4 2 0 165.02 143.06 26.12 o -3 2 0 16599.36 17660.91 510.17 o -2 2 0 29487.34 30034.94 176.42 o -1 2 0 474.21 321.49 23.71 o 0 2 0 1520.48 2659.58 81.98 o 1 2 0 123.22 111.88 12.64 o 2 2 0 2077.38 2803.40 70.93 o 3 2 0 26.32 68.48 9.14 o 4 2 0 2253.89 2783.22 83.24 o 5 2 0 10.34 22.91 14.07 o 7 2 0 162.00 153.44 24.11 o 8 2 0 1102.89 1051.07 38.61 o 9 2 0 707.01 738.22 57.63 o 10 2 0 1022.68 1113.14 68.78 o 11 2 0 5.77 3.92 26.17 o 12 2 0 11.38 -3.26 21.64 o 13 2 0 0.77 6.44 24.29 o -13 3 0 81.36 51.44 55.06 o -12 3 0 695.13 692.41 83.59 o -11 3 0 650.12 638.23 66.51 o -10 3 0 153.69 123.73 29.28 o -9 3 0 60.13 69.18 18.99 o -8 3 0 973.17 926.09 40.12 o -7 3 0 1143.93 1211.62 70.33 o -6 3 0 2188.74 2241.60 85.20 o -5 3 0 178.19 208.97 32.15 o -4 3 0 1106.36 1213.85 35.49 o -3 3 0 1440.42 1545.67 73.14 o -2 3 0 237.87 303.41 30.54 o -1 3 0 1476.37 2489.55 61.08 o 0 3 0 5945.49 6949.77 261.06 o 1 3 0 1216.57 1606.71 35.37 o 2 3 0 213.34 488.19 23.85 o 3 3 0 2282.65 2347.56 45.16 o 4 3 0 236.22 288.53 22.68 o 5 3 0 4781.97 4940.92 120.16 o 6 3 0 800.98 706.42 19.94 o 7 3 0 2730.96 2764.03 135.03 o 8 3 0 112.37 133.43 23.97 o 9 3 0 353.33 335.68 44.42 o 10 3 0 55.15 52.82 28.33 o 11 3 0 800.10 792.43 48.47 o 12 3 0 112.17 100.90 27.30 o 13 3 0 632.63 609.72 52.36 o -12 4 0 153.80 143.87 57.47 o -11 4 0 78.78 106.09 40.19 o -10 4 0 1047.30 1072.21 65.46 o -9 4 0 615.50 549.68 43.81 o -8 4 0 200.69 233.39 26.10 o -7 4 0 1032.93 1081.94 44.97 o -6 4 0 1855.88 1886.75 83.19 o -4 4 0 279.67 266.03 34.96 o -3 4 0 2831.38 3208.48 83.19 o -2 4 0 3.89 0.80 15.67 o -1 4 0 4766.22 5095.64 100.06 o 0 4 0 16.69 167.18 32.55 o 1 4 0 3131.00 3718.77 60.24 o 2 4 0 3823.69 4110.48 64.70 o 3 4 0 14579.13 15213.86 124.66 o 4 4 0 2064.54 2644.60 55.61 o 5 4 0 298.24 363.69 44.61 o 6 4 0 3274.68 3498.53 82.83 o 7 4 0 1469.47 1337.52 60.04 o 8 4 0 4.32 1.84 14.98 o 9 4 0 2172.14 2195.18 84.04 o 10 4 0 0.76 0.30 22.40 o 11 4 0 778.92 846.77 46.99 o 12 4 0 1210.92 1279.62 53.81 o 13 4 0 115.59 148.20 35.97 o -12 5 0 9.94 2.81 36.97 o -11 5 0 0.35 22.91 30.14 o -10 5 0 689.68 707.28 72.34 o -9 5 0 152.15 122.72 32.54 o -8 5 0 15.10 6.22 14.98 o -7 5 0 78.56 82.83 22.19 o -5 5 0 57.39 54.25 27.73 o -4 5 0 745.34 1021.54 60.28 o -3 5 0 3163.32 3575.79 98.86 o -2 5 0 193.64 288.94 35.77 o -1 5 0 76.85 53.85 22.10 o 0 5 0 1124.82 1051.68 57.06 o 1 5 0 150.17 114.63 19.85 o 2 5 0 168.10 166.44 23.70 o 3 5 0 6399.56 7310.98 97.19 o 4 5 0 16373.04 17631.54 153.97 o 5 5 0 16160.11 17195.07 159.91 o 6 5 0 398.90 388.59 37.50 o 7 5 0 1.85 26.94 15.07 o 8 5 0 1106.08 1001.53 46.81 o 9 5 0 2875.84 2974.23 92.72 o 10 5 0 386.77 345.05 34.88 o 11 5 0 457.08 531.40 38.57 o 12 5 0 591.97 665.11 41.38 o 13 5 0 77.29 22.10 48.22 o -11 6 0 4.19 5.63 26.92 o -10 6 0 9.92 10.85 28.93 o -9 6 0 496.50 487.06 62.29 o -8 6 0 209.00 241.78 40.36 o -7 6 0 115.97 157.95 26.84 o -6 6 0 761.01 743.17 46.63 o -5 6 0 1800.74 1847.77 78.77 o -4 6 0 484.75 444.96 31.41 o -3 6 0 1139.02 1279.13 70.33 o -2 6 0 2287.73 2288.22 87.20 o -1 6 0 22.61 42.20 22.91 o 0 6 0 1310.28 1545.57 71.93 o 1 6 0 4914.23 4910.10 86.24 o 2 6 0 1733.09 1861.47 56.12 o 3 6 0 5057.32 5108.92 90.69 o 4 6 0 2258.77 2179.06 38.20 o 5 6 0 1078.48 927.68 31.49 o 6 6 0 2732.13 2691.43 59.99 o 7 6 0 4117.83 3970.86 62.02 o 8 6 0 210.49 209.80 25.28 o 9 6 0 2.63 -1.69 15.32 o 10 6 0 3.42 -7.01 16.84 o 11 6 0 109.41 132.44 21.56 o 12 6 0 403.82 450.48 41.04 o -10 7 0 8.62 5.63 26.92 o -9 7 0 561.49 547.52 101.67 o -8 7 0 23.74 22.62 22.67 o -7 7 0 800.60 738.34 38.19 o -6 7 0 14.05 36.03 15.95 o -5 7 0 1056.92 1071.32 40.55 o -4 7 0 1299.28 1273.39 47.76 o -3 7 0 5838.15 5694.02 149.90 o -2 7 0 463.26 512.38 54.25 o -1 7 0 654.63 528.85 54.25 o 0 7 0 75.83 177.62 41.39 o 1 7 0 2282.15 2094.92 90.02 o 2 7 0 495.99 541.60 30.81 o 3 7 0 5952.11 5684.29 65.20 o 4 7 0 818.66 829.77 25.25 o 5 7 0 2077.65 2133.50 46.81 o 6 7 0 1062.33 1175.18 28.20 o 7 7 0 2.72 -5.95 13.27 o 8 7 0 10.16 -6.16 11.01 o 9 7 0 173.65 158.71 19.55 o 10 7 0 24.28 14.19 17.85 o 11 7 0 58.63 40.21 19.55 o 12 7 0 20.98 26.52 57.47 o -11 8 0 65.94 100.33 51.71 o -10 8 0 455.52 503.36 61.45 o -9 8 0 231.86 193.70 54.65 o -8 8 0 0.62 11.09 26.69 o -7 8 0 1609.33 1459.39 58.45 o -6 8 0 1.86 8.18 16.21 o -5 8 0 146.96 127.48 20.63 o -4 8 0 21.49 26.35 12.58 o -3 8 0 3533.75 3422.56 67.36 o -2 8 0 2209.05 2551.44 111.32 o -1 8 0 3845.29 4397.60 139.85 o 0 8 0 137.16 69.46 23.11 o 1 8 0 2511.45 2433.19 75.53 o 2 8 0 165.77 154.84 28.66 o 3 8 0 23.07 34.96 16.87 o 4 8 0 1517.24 1322.38 25.74 o 5 8 0 925.27 902.32 22.95 o 6 8 0 710.02 855.38 24.09 o 7 8 0 835.45 1028.05 29.21 o 8 8 0 38.69 36.76 13.76 o 9 8 0 36.91 35.48 15.57 o 10 8 0 405.82 414.98 36.24 o 11 8 0 15.30 -1.91 21.23 o -10 9 0 22.07 32.64 32.78 o -9 9 0 0.19 -15.38 23.94 o -8 9 0 217.16 207.26 30.61 o -7 9 0 541.88 529.34 61.83 o -6 9 0 24.52 46.87 16.64 o -5 9 0 708.57 787.82 32.15 o -4 9 0 17.12 19.69 11.36 o -3 9 0 2358.47 2200.14 35.57 o -2 9 0 3940.82 3573.80 50.23 o -1 9 0 10373.30 11223.97 294.16 o 0 9 0 227.88 315.81 38.62 o 1 9 0 143.26 128.60 17.17 o 2 9 0 192.39 259.54 24.27 o 3 9 0 615.42 557.20 16.76 o 4 9 0 44.51 17.97 9.41 o 5 9 0 1.91 9.58 10.67 o 6 9 0 116.72 122.85 14.64 o 7 9 0 714.81 665.85 29.13 o 8 9 0 309.85 329.14 27.26 o 9 9 0 155.95 187.21 22.42 o 10 9 0 1.43 -14.86 23.44 o 11 9 0 360.87 345.55 41.58 o -10 10 0 17.95 -40.74 40.74 o -9 10 0 11.38 11.13 30.42 o -8 10 0 3.60 23.12 21.42 o -7 10 0 0.07 16.77 18.23 o -6 10 0 6.14 -0.42 14.77 o -5 10 0 467.11 535.83 27.16 o -4 10 0 14.17 36.08 13.24 o -3 10 0 1125.88 1102.49 28.02 o -2 10 0 311.88 304.00 16.69 o -1 10 0 4512.47 4388.38 49.43 o 0 10 0 266.88 286.67 18.96 o 1 10 0 457.72 446.49 20.32 o 2 10 0 79.81 83.17 12.76 o 3 10 0 41.52 38.98 9.31 o 4 10 0 90.53 85.64 12.04 o 5 10 0 493.18 505.97 23.40 o 6 10 0 35.36 25.84 13.92 o 7 10 0 1040.07 1022.86 36.75 o 8 10 0 362.45 308.72 33.49 o 9 10 0 1828.92 1694.03 57.39 o 10 10 0 652.46 668.10 46.37 o 11 10 0 12.99 17.28 42.20 o -9 11 0 7.36 -9.92 30.25 o -8 11 0 96.36 144.32 30.76 o -7 11 0 162.60 144.87 24.93 o -6 11 0 57.54 63.99 16.61 o -5 11 0 48.21 44.42 13.62 o -4 11 0 794.53 777.95 28.00 o -3 11 0 432.53 319.86 19.51 o -2 11 0 56.48 59.73 12.02 o -1 11 0 241.93 232.06 18.63 o 0 11 0 1400.33 1376.74 36.00 o 1 11 0 231.48 263.80 21.19 o 2 11 0 124.25 122.79 15.97 o 3 11 0 168.76 169.16 16.01 o 4 11 0 109.23 85.54 12.59 o 5 11 0 218.82 255.25 19.69 o 6 11 0 6.91 1.47 12.59 o 7 11 0 415.99 335.00 25.42 o 8 11 0 135.80 103.97 23.97 o 9 11 0 883.83 900.88 53.40 o 10 11 0 29.05 15.97 33.41 o -8 12 0 103.04 133.42 44.55 o -7 12 0 2.68 24.97 25.78 o -6 12 0 34.51 34.40 16.19 o -5 12 0 217.77 245.98 20.08 o -4 12 0 25.01 10.26 13.37 o -3 12 0 0.79 -0.07 12.07 o -2 12 0 19.02 15.73 12.35 o -1 12 0 1.38 5.14 9.92 o 0 12 0 987.22 950.01 46.85 o 1 12 0 1022.15 1111.04 49.59 o 2 12 0 614.15 580.01 23.96 o 3 12 0 27.23 10.67 12.16 o 4 12 0 395.44 407.73 24.59 o 5 12 0 581.03 533.33 29.45 o 6 12 0 202.71 202.42 24.48 o 7 12 0 123.18 111.83 21.90 o 8 12 0 74.66 75.55 53.45 o 9 12 0 351.82 351.23 79.17 o -7 13 0 35.55 59.45 37.93 o -6 13 0 3.26 -5.39 28.06 o -5 13 0 88.98 82.26 22.55 o -4 13 0 49.51 43.19 15.85 o -3 13 0 487.41 516.13 25.01 o -2 13 0 404.34 404.09 22.11 o -1 13 0 63.59 82.74 16.66 o 0 13 0 779.39 773.80 40.33 o 1 13 0 713.32 828.98 51.06 o 2 13 0 1883.92 1905.70 66.39 o 3 13 0 496.31 509.27 33.53 o 4 13 0 795.83 760.63 39.25 o 5 13 0 123.65 104.96 18.74 o 6 13 0 893.42 812.38 55.37 o 7 13 0 112.31 110.38 34.12 o 8 13 0 17.75 20.50 43.40 o -5 14 0 0.27 18.08 54.65 o -4 14 0 4.21 8.58 35.91 o -3 14 0 6.46 4.79 22.69 o -2 14 0 237.24 211.08 28.48 o -1 14 0 289.55 245.67 27.28 o 0 14 0 458.69 475.54 42.66 o 1 14 0 1219.99 1253.39 70.66 o 2 14 0 1172.26 1342.66 72.12 o 3 14 0 1020.43 965.74 41.34 o 4 14 0 714.85 658.63 46.53 o 5 14 0 144.32 103.13 35.29 o 6 14 0 146.71 98.05 58.27 o -3 15 0 3.21 20.98 47.42 o -2 15 0 10.47 -22.65 35.07 o -1 15 0 87.21 55.86 53.85 o 0 15 0 336.07 289.34 69.92 o 1 15 0 496.20 533.94 60.49 o 2 15 0 664.01 609.90 62.31 o 3 15 0 399.27 356.45 83.59 o 4 15 0 491.12 462.95 101.27 o 5 15 0 137.16 128.60 67.92 o -4 -15 1 117.89 104.08 66.71 o -3 -15 1 104.57 83.59 61.49 o -2 -15 1 72.00 45.40 35.91 o -1 -15 1 313.05 294.24 54.25 o 0 -15 1 4.43 -32.15 47.42 o 1 -15 1 50.28 69.12 55.06 o 2 -15 1 59.34 69.12 57.47 o -6 -14 1 59.55 25.32 58.67 o -5 -14 1 5.99 30.54 53.85 o -4 -14 1 165.94 109.55 39.58 o -3 -14 1 302.69 261.24 31.46 o -2 -14 1 438.98 435.51 34.27 o -1 -14 1 398.30 464.76 33.84 o 0 -14 1 100.65 109.82 22.04 o 1 -14 1 382.21 398.90 34.82 o 2 -14 1 7.73 24.57 22.00 o 3 -14 1 88.28 96.87 27.59 o 4 -14 1 35.60 47.85 35.62 o 5 -14 1 38.48 57.87 59.07 o -8 -13 1 18.59 7.64 37.78 o -7 -13 1 35.49 40.67 31.26 o -6 -13 1 3.35 3.00 23.31 o -5 -13 1 0.05 5.84 18.27 o -4 -13 1 226.51 226.39 25.23 o -3 -13 1 304.65 310.05 23.74 o -2 -13 1 904.53 890.73 42.01 o -1 -13 1 1155.07 1201.83 44.90 o 0 -13 1 147.94 136.84 21.69 o 1 -13 1 155.22 183.26 21.53 o 2 -13 1 271.76 300.15 23.85 o 3 -13 1 1276.51 1222.75 35.60 o 4 -13 1 270.18 235.67 23.29 o 5 -13 1 53.01 54.36 19.23 o 6 -13 1 7.05 -0.99 31.24 o 7 -13 1 166.65 167.18 55.46 o -9 -12 1 132.71 126.19 48.22 o -8 -12 1 242.56 258.40 53.85 o -7 -12 1 1410.92 1486.11 53.00 o -6 -12 1 670.30 689.45 35.14 o -5 -12 1 480.99 527.61 30.71 o -4 -12 1 442.02 505.78 27.12 o -3 -12 1 10.01 3.77 13.22 o -2 -12 1 84.41 84.71 15.47 o -1 -12 1 1184.05 1199.57 40.59 o 0 -12 1 506.93 476.69 23.03 o 1 -12 1 993.97 985.16 28.14 o 2 -12 1 31.08 31.04 12.39 o 3 -12 1 278.99 313.10 22.73 o 4 -12 1 462.29 415.82 22.02 o 5 -12 1 161.99 148.98 17.33 o 6 -12 1 2.51 -7.02 13.81 o 7 -12 1 7.87 3.23 24.39 o 8 -12 1 102.86 112.04 44.32 o -9 -11 1 323.66 332.82 45.81 o -8 -11 1 283.35 265.83 39.94 o -7 -11 1 2447.49 2301.77 53.53 o -6 -11 1 762.79 762.15 31.04 o -5 -11 1 117.60 116.96 17.27 o -4 -11 1 1007.54 988.35 29.30 o -3 -11 1 26.36 22.72 10.65 o -2 -11 1 487.27 485.59 22.08 o -1 -11 1 86.43 88.47 13.70 o 0 -11 1 487.66 450.51 19.90 o 1 -11 1 1193.43 1077.94 26.38 o 2 -11 1 202.52 183.51 15.41 o 3 -11 1 70.23 53.41 12.91 o 4 -11 1 16.08 11.48 12.76 o 5 -11 1 27.59 41.19 15.62 o 6 -11 1 44.80 48.19 16.66 o 7 -11 1 21.45 27.37 20.28 o 8 -11 1 142.55 157.50 30.01 o 9 -11 1 225.93 165.02 34.19 o -10 -10 1 36.93 32.81 35.37 o -9 -10 1 1424.72 1373.77 65.64 o -8 -10 1 732.57 643.29 41.02 o -7 -10 1 2057.10 2050.28 73.14 o -6 -10 1 686.47 723.50 31.95 o -5 -10 1 554.18 549.83 26.06 o -4 -10 1 284.77 280.31 18.59 o -3 -10 1 311.39 278.42 16.31 o -2 -10 1 342.69 294.34 15.84 o -1 -10 1 562.09 579.54 19.32 o 0 -10 1 147.85 123.29 12.84 o 1 -10 1 78.64 67.81 9.96 o 2 -10 1 30.66 23.63 9.61 o 3 -10 1 126.82 117.71 14.18 o 4 -10 1 14.69 27.71 12.55 o 5 -10 1 601.01 609.15 29.94 o 6 -10 1 0.30 5.56 15.32 o 7 -10 1 46.82 37.35 19.14 o 8 -10 1 15.04 21.88 20.30 o 9 -10 1 6.87 36.17 29.69 o 10 -10 1 56.01 84.39 62.29 o -11 -9 1 109.44 109.54 42.48 o -10 -9 1 238.64 210.07 43.19 o -9 -9 1 1366.82 1333.08 38.29 o -8 -9 1 85.58 77.04 16.57 o -7 -9 1 1244.75 1278.37 40.98 o -6 -9 1 0.02 0.70 11.06 o -5 -9 1 83.39 103.29 15.64 o -4 -9 1 12.68 18.77 10.45 o -3 -9 1 3827.02 3595.48 52.13 o -2 -9 1 61.04 78.04 8.88 o -1 -9 1 409.14 465.93 32.33 o 0 -9 1 427.23 287.29 28.78 o 1 -9 1 2024.38 2063.66 56.05 o 2 -9 1 43.70 25.08 9.13 o 3 -9 1 323.20 266.96 17.90 o 4 -9 1 0.01 1.68 11.34 o 5 -9 1 188.87 205.56 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