#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:59:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181209 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/88/2228850.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_2228850_Fobs loop_ _publ_author_name 'Sahraei, Atefeh' 'Kargar, Hadi' 'Kia, Reza' 'Tahir, Muhammad Nawaz' _publ_section_title ; {5,5'-Dimethoxy-2,2'-[4,5-dimethyl-o-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) ; _journal_coeditor_code PV2367 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m82 _journal_page_last m83 _journal_volume 67 _journal_year 2011 _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 113.261 _cell_angle_gamma 90.000 _cell_length_a 11.3244 _cell_length_b 16.5528 _cell_length_c 12.1622 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file pv2367Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AS7 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.23 _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 1 0 0 56924.76 42972.82 220.68 o 2 0 0 2046.02 2125.01 39.25 o 3 0 0 305.20 309.96 26.05 o 4 0 0 4438.37 4540.28 150.31 o 5 0 0 6380.14 6267.78 247.37 o 6 0 0 103.05 48.85 24.66 o 7 0 0 3766.30 3710.36 90.48 o 8 0 0 163.70 171.75 46.95 o 9 0 0 577.06 562.66 55.95 o 10 0 0 0.15 -35.63 30.55 o 11 0 0 4.03 0.67 35.84 o 12 0 0 15.55 20.51 49.55 o 13 0 0 45.22 28.97 35.32 o 1 1 0 249.92 305.67 25.70 o 2 1 0 263.99 248.45 23.52 o 3 1 0 120.98 103.40 20.24 o 4 1 0 1289.09 1239.25 23.12 o 5 1 0 1369.23 1376.85 23.46 o 6 1 0 5264.74 5351.90 110.93 o 7 1 0 3040.73 2915.08 61.18 o 8 1 0 1202.32 1172.58 32.21 o 9 1 0 1724.86 1631.18 46.79 o 10 1 0 939.48 889.11 29.88 o 11 1 0 703.12 648.27 22.48 o 12 1 0 501.20 484.09 29.08 o 13 1 0 311.20 265.09 24.09 o 0 2 0 3339.73 3528.36 79.01 o 1 2 0 594.63 589.50 29.93 o 2 2 0 1154.98 1145.52 24.24 o 3 2 0 3941.58 3914.11 52.15 o 4 2 0 729.89 774.66 21.81 o 5 2 0 1284.32 1361.64 27.91 o 6 2 0 73.96 40.84 18.30 o 7 2 0 130.60 146.82 18.82 o 8 2 0 354.10 372.89 18.59 o 9 2 0 270.37 296.50 20.60 o 10 2 0 53.40 77.20 19.63 o 11 2 0 71.03 47.56 21.51 o 12 2 0 4.60 5.60 34.58 o 13 2 0 0.25 29.67 24.11 o 1 3 0 17977.68 18095.96 90.25 o 2 3 0 113.26 137.11 22.18 o 3 3 0 317.66 401.16 23.37 o 4 3 0 505.59 558.45 18.59 o 5 3 0 99.26 127.50 17.63 o 6 3 0 582.67 574.19 19.44 o 7 3 0 5.72 14.20 18.94 o 8 3 0 3.95 -15.79 19.89 o 9 3 0 68.36 78.21 23.02 o 10 3 0 126.62 113.86 20.71 o 11 3 0 77.73 72.78 21.58 o 12 3 0 1.33 1.82 22.67 o 13 3 0 23.05 38.84 24.34 o 0 4 0 4691.64 4762.31 65.41 o 1 4 0 23.91 23.93 31.28 o 2 4 0 16776.98 17248.91 315.51 o 3 4 0 7464.42 7368.36 98.66 o 4 4 0 3893.27 4029.93 51.20 o 5 4 0 1474.85 1463.62 21.35 o 6 4 0 1309.16 1363.66 22.50 o 7 4 0 3318.27 3286.69 42.65 o 8 4 0 167.25 181.02 19.85 o 9 4 0 0.37 1.95 20.43 o 10 4 0 7.53 26.00 20.71 o 11 4 0 11.62 32.64 22.61 o 12 4 0 32.83 43.27 28.42 o 13 4 0 45.68 56.47 24.49 o 1 5 0 3757.82 4033.22 88.33 o 2 5 0 5.13 -0.77 23.70 o 3 5 0 4262.31 4241.60 72.32 o 4 5 0 3688.07 3764.92 71.69 o 5 5 0 1399.39 1447.26 23.94 o 6 5 0 1893.65 1949.94 21.84 o 7 5 0 6540.45 6382.07 128.93 o 8 5 0 4967.22 4922.27 79.01 o 9 5 0 877.62 848.97 20.72 o 10 5 0 565.66 560.33 22.18 o 11 5 0 643.73 626.79 22.80 o 12 5 0 570.46 558.99 24.12 o 13 5 0 150.88 151.28 26.18 o 0 6 0 9195.98 8968.07 288.93 o 1 6 0 1901.99 2034.75 69.01 o 2 6 0 8205.92 8190.94 139.22 o 3 6 0 2660.33 2608.72 49.47 o 4 6 0 2096.79 2055.40 40.67 o 5 6 0 2023.17 2035.31 43.43 o 6 6 0 90.77 83.32 19.98 o 7 6 0 828.45 808.12 20.37 o 8 6 0 136.57 136.77 20.41 o 9 6 0 630.86 606.46 22.33 o 10 6 0 139.10 124.97 32.39 o 11 6 0 1.66 14.11 23.38 o 12 6 0 21.22 30.13 33.36 o 1 7 0 0.60 17.57 24.38 o 2 7 0 502.23 574.39 25.97 o 3 7 0 54.26 64.34 22.86 o 4 7 0 136.37 127.53 21.92 o 5 7 0 168.41 139.41 19.76 o 6 7 0 30.74 43.89 19.31 o 7 7 0 1753.74 1728.13 23.67 o 8 7 0 344.12 340.74 22.16 o 9 7 0 53.92 87.01 21.98 o 10 7 0 224.43 266.87 27.12 o 11 7 0 143.63 149.46 26.98 o 12 7 0 40.98 96.51 25.73 o 0 8 0 146.91 149.30 43.15 o 1 8 0 19.05 9.87 25.91 o 2 8 0 18.46 20.37 23.59 o 3 8 0 90.17 90.33 23.51 o 4 8 0 64.57 82.86 21.38 o 5 8 0 240.23 213.48 22.96 o 6 8 0 84.64 77.80 19.86 o 7 8 0 12.33 23.13 21.60 o 8 8 0 268.52 286.19 22.41 o 9 8 0 73.98 106.18 22.80 o 10 8 0 12.70 14.94 26.95 o 11 8 0 26.74 26.89 27.16 o 12 8 0 0.15 17.99 26.43 o 1 9 0 1087.05 1137.74 59.16 o 2 9 0 517.38 523.37 30.87 o 3 9 0 91.23 138.62 29.00 o 4 9 0 2088.55 1966.91 40.78 o 5 9 0 2089.77 2061.61 40.30 o 6 9 0 452.22 496.57 23.55 o 7 9 0 357.75 368.78 24.01 o 8 9 0 51.21 73.82 22.09 o 9 9 0 367.43 325.28 22.89 o 10 9 0 440.08 469.31 24.82 o 11 9 0 217.66 210.57 27.52 o 12 9 0 27.55 65.39 34.74 o 0 10 0 2811.14 2798.76 61.87 o 1 10 0 497.49 481.57 27.54 o 2 10 0 2377.43 2196.45 115.73 o 3 10 0 1225.50 1184.82 29.44 o 4 10 0 2545.30 2512.00 48.77 o 5 10 0 3341.49 3326.91 63.54 o 6 10 0 4.45 -18.71 24.73 o 7 10 0 16.21 26.10 25.53 o 8 10 0 2.89 -12.71 24.91 o 9 10 0 53.39 42.45 27.56 o 10 10 0 0.09 45.38 25.07 o 11 10 0 15.68 25.58 32.56 o 1 11 0 48.95 43.32 25.84 o 2 11 0 224.55 205.52 27.49 o 3 11 0 92.69 93.25 22.58 o 4 11 0 208.15 203.39 25.81 o 5 11 0 35.44 37.20 26.70 o 6 11 0 138.17 149.36 26.05 o 7 11 0 243.07 256.63 25.19 o 8 11 0 568.07 534.20 36.99 o 9 11 0 475.04 511.76 28.62 o 10 11 0 260.02 262.57 27.86 o 11 11 0 207.70 208.15 35.70 o 0 12 0 1598.77 1689.35 53.68 o 1 12 0 333.69 310.29 27.30 o 2 12 0 798.26 789.67 42.35 o 3 12 0 748.21 758.68 26.71 o 4 12 0 187.82 202.34 27.66 o 5 12 0 136.51 165.69 26.91 o 6 12 0 818.67 874.98 37.19 o 7 12 0 188.81 186.19 27.89 o 8 12 0 193.92 217.30 28.26 o 9 12 0 217.70 200.83 29.25 o 10 12 0 33.00 23.90 28.19 o 11 12 0 0.88 -17.23 42.99 o 1 13 0 17.59 33.54 28.23 o 2 13 0 54.39 40.93 29.01 o 3 13 0 0.01 -0.01 25.60 o 4 13 0 0.15 34.94 26.05 o 5 13 0 618.99 613.71 29.29 o 6 13 0 3.92 11.25 27.86 o 7 13 0 19.85 70.84 28.10 o 8 13 0 31.96 64.23 28.94 o 9 13 0 0.70 29.69 28.02 o 10 13 0 25.43 15.04 31.06 o 0 14 0 4.93 17.35 53.58 o 1 14 0 71.50 87.95 36.68 o 2 14 0 972.25 955.96 63.17 o 3 14 0 291.33 290.55 27.61 o 4 14 0 15.47 29.11 26.52 o 5 14 0 254.44 261.94 27.10 o 6 14 0 10.01 23.74 29.78 o 7 14 0 0.50 -0.75 28.42 o 8 14 0 5.06 -1.48 30.32 o 9 14 0 22.73 38.50 46.01 o 10 14 0 21.48 35.24 30.21 o 1 15 0 86.82 97.45 37.67 o 2 15 0 249.87 213.29 31.44 o 3 15 0 120.60 136.11 28.80 o 4 15 0 48.73 76.26 28.26 o 5 15 0 4.27 -12.79 28.06 o 6 15 0 536.56 550.84 52.21 o 7 15 0 289.76 331.64 31.31 o 8 15 0 204.92 231.95 31.85 o 9 15 0 112.39 178.84 33.27 o 0 16 0 434.67 480.97 60.86 o 1 16 0 96.36 114.10 40.87 o 2 16 0 145.63 166.72 29.29 o 3 16 0 269.62 274.42 30.27 o 4 16 0 225.50 231.68 29.54 o 5 16 0 572.89 541.67 31.71 o 6 16 0 122.75 110.35 31.90 o 7 16 0 64.46 82.17 35.38 o 8 16 0 18.73 51.09 33.13 o 9 16 0 9.38 -13.48 32.19 o 1 17 0 44.73 35.57 41.68 o 2 17 0 27.64 79.13 37.45 o 3 17 0 87.31 114.36 30.47 o 4 17 0 18.86 4.50 28.73 o 5 17 0 92.66 112.17 31.57 o 6 17 0 102.12 129.96 30.30 o 7 17 0 111.37 99.92 31.87 o 8 17 0 49.77 69.76 36.28 o 0 18 0 120.54 135.48 62.13 o 1 18 0 40.85 54.29 41.19 o 2 18 0 49.85 46.52 36.98 o 3 18 0 18.27 22.93 31.14 o 4 18 0 13.28 28.04 30.28 o 5 18 0 32.22 53.72 31.11 o 6 18 0 51.98 143.49 36.31 o 7 18 0 0.34 50.48 33.43 o 1 19 0 0.19 11.38 44.94 o 2 19 0 48.46 53.85 37.56 o 3 19 0 12.69 28.10 38.39 o 4 19 0 53.00 60.28 31.71 o 5 19 0 51.92 31.99 32.00 o 6 19 0 100.83 104.43 34.93 o 0 20 0 166.06 167.10 66.63 o 1 20 0 226.02 225.25 45.93 o 2 20 0 92.94 94.61 37.26 o 3 20 0 44.79 25.99 38.29 o 4 20 0 22.33 52.88 32.09 o 1 21 0 0.26 -1.33 39.09 o 2 21 0 39.71 58.12 40.50 o -13 1 1 2.26 6.95 23.76 o -12 1 1 3.04 17.53 23.21 o -11 1 1 38.73 49.75 21.22 o -10 1 1 127.08 124.90 21.09 o -9 1 1 197.46 199.38 18.87 o -8 1 1 29.85 36.33 18.99 o -7 1 1 1943.66 2068.20 20.78 o -6 1 1 8655.95 8999.11 74.50 o -5 1 1 5870.22 5962.15 55.23 o -4 1 1 3427.03 3493.44 26.35 o -3 1 1 4810.11 4724.89 32.16 o -2 1 1 16364.31 15359.29 221.74 o -1 1 1 4984.54 5264.10 58.51 o 0 1 1 7893.30 8250.33 308.08 o 1 1 1 3740.39 4010.48 40.03 o 2 1 1 141.12 150.56 20.29 o 3 1 1 706.90 711.29 21.20 o 4 1 1 1612.91 1651.36 60.34 o 5 1 1 319.65 318.04 18.98 o 6 1 1 34.97 33.84 16.97 o 7 1 1 199.23 192.25 19.05 o 8 1 1 36.55 42.46 20.55 o 9 1 1 499.51 480.93 19.80 o 10 1 1 149.00 153.73 21.29 o 11 1 1 9.72 9.82 20.86 o 12 1 1 5.76 4.38 22.07 o 13 1 1 78.02 87.79 22.88 o -13 2 1 411.03 400.70 32.83 o -12 2 1 252.20 253.86 21.77 o -11 2 1 563.97 540.08 22.11 o -10 2 1 648.35 640.62 24.53 o -9 2 1 694.78 678.79 26.40 o -8 2 1 306.91 281.49 18.68 o -7 2 1 1142.38 1120.36 21.57 o -6 2 1 925.89 884.79 20.20 o -5 2 1 8068.64 8497.25 98.16 o -4 2 1 238.96 188.81 18.83 o -3 2 1 238.12 256.79 20.49 o -2 2 1 171.64 231.65 24.09 o -1 2 1 10572.63 10681.35 168.49 o 0 2 1 3684.59 3865.91 70.73 o 1 2 1 12713.60 12857.45 187.30 o 2 2 1 6684.00 6889.04 92.97 o 3 2 1 1323.38 1341.89 21.38 o 4 2 1 5701.30 5647.21 130.90 o 5 2 1 3960.96 3917.18 109.06 o 6 2 1 5227.34 5161.64 165.62 o 7 2 1 1828.09 1749.58 45.14 o 8 2 1 3200.37 3107.94 74.32 o 9 2 1 1040.39 1003.44 35.56 o 10 2 1 1843.68 1720.99 62.00 o 11 2 1 681.56 628.72 25.36 o 12 2 1 329.37 331.58 32.52 o 13 2 1 274.83 261.29 25.10 o -13 3 1 38.99 74.35 23.17 o -12 3 1 142.28 149.40 40.25 o -11 3 1 127.27 153.84 22.57 o -10 3 1 344.41 372.95 19.99 o -9 3 1 770.45 723.04 19.85 o -8 3 1 2105.71 2115.98 22.82 o -7 3 1 5384.50 5538.93 91.59 o -6 3 1 5379.23 5250.01 50.07 o -5 3 1 2830.48 2901.94 57.18 o -4 3 1 1507.69 1491.65 21.23 o -3 3 1 10120.82 10225.94 137.41 o -2 3 1 4317.07 4476.49 63.37 o -1 3 1 42.25 56.15 34.76 o 0 3 1 17046.17 17281.13 123.85 o 1 3 1 57709.44 55475.82 349.69 o 2 3 1 28897.99 28529.38 371.00 o 3 3 1 1670.68 1675.02 22.90 o 4 3 1 1903.91 1979.90 38.98 o 5 3 1 574.64 573.54 22.48 o 6 3 1 238.99 214.65 18.42 o 7 3 1 8.81 19.10 18.58 o 8 3 1 609.70 630.68 20.60 o 9 3 1 2.89 16.79 18.57 o 10 3 1 2.51 14.13 20.12 o 11 3 1 97.47 79.50 25.94 o 12 3 1 246.72 245.57 24.66 o -13 4 1 224.00 228.81 26.25 o -12 4 1 130.76 130.45 23.89 o -11 4 1 174.71 190.62 21.88 o -10 4 1 259.34 270.03 20.87 o -9 4 1 647.53 628.90 20.93 o -8 4 1 476.94 496.34 19.76 o -7 4 1 1839.99 1970.88 23.24 o -6 4 1 258.92 267.01 18.89 o -5 4 1 201.78 188.83 18.56 o -4 4 1 453.77 494.56 20.23 o -3 4 1 162.89 179.43 20.19 o -2 4 1 52.66 52.27 24.12 o -1 4 1 2348.09 2459.22 61.11 o 0 4 1 17.31 21.17 29.60 o 2 4 1 18801.12 19315.17 304.89 o 3 4 1 888.34 858.26 20.34 o 4 4 1 386.47 343.07 17.89 o 5 4 1 793.97 781.26 19.12 o 6 4 1 2935.30 2925.97 43.84 o 7 4 1 845.63 810.77 19.15 o 8 4 1 2290.51 2261.21 52.34 o 9 4 1 76.09 72.72 19.52 o 10 4 1 195.99 184.36 21.36 o 11 4 1 236.02 262.92 21.74 o 12 4 1 197.03 179.99 24.72 o -13 5 1 292.72 233.00 31.30 o -12 5 1 150.16 124.21 23.25 o -11 5 1 78.24 52.80 22.35 o -10 5 1 90.13 73.55 20.22 o -9 5 1 3.99 11.78 20.93 o -8 5 1 200.77 174.31 20.10 o -7 5 1 317.05 283.81 22.74 o -6 5 1 891.23 862.94 20.16 o -5 5 1 582.75 569.19 18.32 o -4 5 1 359.15 367.67 20.35 o -3 5 1 36.60 37.51 21.08 o -2 5 1 487.01 492.00 27.44 o -1 5 1 169.19 169.91 29.76 o 0 5 1 2659.95 2720.80 59.99 o 1 5 1 4386.42 4713.31 48.47 o 2 5 1 1664.39 1722.80 27.44 o 3 5 1 20.76 19.83 18.95 o 4 5 1 543.67 573.54 19.65 o 5 5 1 930.07 925.69 19.70 o 6 5 1 581.50 568.31 20.14 o 7 5 1 0.97 23.33 19.32 o 8 5 1 1355.82 1384.52 45.63 o 9 5 1 47.65 70.64 21.19 o 10 5 1 5.20 17.69 20.40 o 11 5 1 0.03 41.04 22.45 o 12 5 1 18.05 39.29 22.97 o -13 6 1 11.27 36.09 26.60 o -12 6 1 184.25 185.18 24.18 o -11 6 1 153.31 174.81 22.78 o -10 6 1 241.36 232.21 21.49 o -9 6 1 720.66 709.15 22.86 o -8 6 1 366.26 372.97 21.04 o -7 6 1 930.77 903.71 21.61 o -6 6 1 251.44 256.99 19.14 o -5 6 1 1483.45 1417.97 35.32 o -4 6 1 948.83 989.36 29.03 o -3 6 1 15.05 21.15 22.67 o -2 6 1 303.21 348.77 25.85 o -1 6 1 115.52 96.09 26.13 o 0 6 1 6.62 3.61 28.59 o 1 6 1 352.18 366.11 32.00 o 2 6 1 182.70 241.30 24.45 o 3 6 1 1288.65 1276.91 25.31 o 4 6 1 116.11 107.34 17.99 o 5 6 1 564.32 516.44 19.63 o 6 6 1 3169.27 3106.78 60.54 o 7 6 1 286.19 299.05 19.75 o 8 6 1 100.09 115.13 21.18 o 9 6 1 4.56 21.83 20.02 o 10 6 1 22.66 36.35 21.73 o 11 6 1 51.71 78.51 23.69 o 12 6 1 9.98 68.07 23.28 o -13 7 1 22.51 10.31 26.52 o -12 7 1 50.03 65.78 30.61 o -11 7 1 28.76 72.41 22.38 o -10 7 1 188.97 197.24 21.83 o -9 7 1 451.09 436.27 20.97 o -8 7 1 340.39 336.19 22.72 o -7 7 1 335.28 336.89 20.71 o -6 7 1 344.75 334.82 20.37 o -5 7 1 3181.08 3122.72 113.75 o -4 7 1 1513.52 1514.58 48.94 o -3 7 1 6921.89 6877.59 180.36 o -2 7 1 1642.06 1616.93 42.04 o -1 7 1 3881.00 3816.84 99.95 o 0 7 1 1578.38 1454.40 51.82 o 1 7 1 9.46 2.94 24.78 o 2 7 1 6512.94 6646.72 142.93 o 3 7 1 2261.10 2454.75 33.62 o 4 7 1 2169.20 2240.15 27.26 o 5 7 1 696.09 697.78 23.94 o 6 7 1 981.59 959.85 22.29 o 7 7 1 683.88 701.06 32.71 o 8 7 1 219.64 282.81 22.80 o 9 7 1 33.09 35.92 22.14 o 10 7 1 184.93 203.14 26.31 o 11 7 1 71.69 62.85 24.47 o 12 7 1 82.54 77.99 24.30 o -12 8 1 361.96 398.56 30.71 o -11 8 1 716.04 700.64 30.72 o -10 8 1 816.38 810.71 24.78 o -9 8 1 321.23 367.29 23.57 o -8 8 1 41.67 51.69 21.18 o -7 8 1 2880.10 2851.21 108.63 o -6 8 1 327.32 307.88 21.09 o -5 8 1 156.32 169.20 23.24 o -4 8 1 6.09 -18.88 21.28 o -3 8 1 1.89 6.58 24.45 o -2 8 1 70.38 46.90 25.32 o -1 8 1 1580.53 1549.30 67.51 o 0 8 1 2.63 9.73 28.04 o 1 8 1 4244.68 4253.65 189.79 o 2 8 1 8.43 0.36 24.75 o 3 8 1 3350.75 3315.91 56.56 o 4 8 1 5078.90 5117.25 106.33 o 5 8 1 2699.28 2671.46 33.55 o 6 8 1 378.19 388.96 23.71 o 7 8 1 607.53 614.68 24.14 o 8 8 1 1922.70 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