#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181281 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235918.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_2235918_Fobs loop_ _publ_author_name 'Abell\'an-L\'opez, Antonio' 'Chicote-Olalla, Mar\'ia Teresa' 'Bautista-Cerezo, Delia' _publ_section_title ; cis-Diiodido(N,N,N',N'-tetramethylethylenediamine-\k^2^N,N')palladium(II) ; _journal_coeditor_code LR2073 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1129 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.262 _cell_angle_gamma 90.000 _cell_length_a 7.9266 _cell_length_b 14.6911 _cell_length_c 10.5309 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7557 _cod_data_source_file lr2073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa342s in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.88 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 48525.21 47139.78 614.68 o 4 0 0 73066.13 78094.13 804.51 o 6 0 0 6528.75 6539.64 115.13 o 8 0 0 119.85 165.54 39.81 o 1 1 0 62881.31 68090.91 735.58 o 5 1 0 52277.91 55025.85 412.29 o 7 1 0 132.60 158.99 15.73 o 9 1 0 10245.05 10101.47 382.21 o 0 2 0 13046.06 11732.76 229.66 o 2 2 0 27958.65 30603.94 256.63 o 4 2 0 7554.32 7830.63 82.81 o 6 2 0 8803.57 9138.67 102.60 o 8 2 0 6866.32 7026.50 128.51 o 1 3 0 972.74 1163.89 21.16 o 3 3 0 83505.25 88086.73 781.11 o 5 3 0 6613.90 5977.79 73.94 o 7 3 0 41834.12 43549.66 390.72 o 0 4 0 67923.98 70400.95 848.85 o 2 4 0 168019.56 175324.30 1648.37 o 4 4 0 741.02 507.99 21.05 o 6 4 0 8523.55 8681.23 142.49 o 8 4 0 9630.05 9491.25 177.07 o 1 5 0 16590.95 16183.49 177.62 o 3 5 0 19799.93 21689.12 211.98 o 5 5 0 2906.75 2907.27 113.29 o 7 5 0 6160.40 6143.58 123.42 o 9 5 0 595.57 565.36 91.28 o 0 6 0 69621.02 71995.99 843.32 o 2 6 0 42.99 292.54 19.04 o 4 6 0 24352.52 24982.47 246.86 o 6 6 0 2183.78 2246.87 57.24 o 8 6 0 119.84 180.10 36.69 o 1 7 0 21718.70 21971.06 221.46 o 3 7 0 3528.92 2915.45 52.46 o 5 7 0 50060.41 50814.47 515.95 o 7 7 0 5884.81 5705.17 110.04 o 0 8 0 36811.17 38432.22 528.46 o 2 8 0 3442.29 3150.31 47.34 o 4 8 0 16707.14 16844.13 195.62 o 6 8 0 540.34 582.94 41.32 o 8 8 0 1270.28 1252.76 56.57 o 1 9 0 256.58 84.72 16.04 o 3 9 0 10891.87 10954.08 137.51 o 5 9 0 312.73 363.79 25.39 o 7 9 0 5707.75 5294.43 119.05 o 0 10 0 20032.86 17948.02 711.85 o 2 10 0 37451.47 37451.86 628.87 o 4 10 0 2720.53 2371.69 53.71 o 6 10 0 2447.40 2280.41 64.85 o 8 10 0 2726.29 2614.78 86.03 o 1 11 0 111.78 173.20 16.49 o 3 11 0 13561.73 13855.21 171.39 o 5 11 0 6572.95 6361.20 104.95 o 7 11 0 10328.44 10160.75 171.30 o 0 12 0 1724.18 1821.74 62.52 o 2 12 0 892.90 989.04 37.84 o 4 12 0 93.47 94.79 16.22 o 6 12 0 2069.42 1999.07 63.56 o 1 13 0 2347.14 2262.27 58.56 o 3 13 0 7209.90 7004.02 121.64 o 5 13 0 10114.33 10040.29 163.75 o 7 13 0 3265.94 3384.62 156.38 o 0 14 0 21083.48 20417.62 408.59 o 2 14 0 19699.70 19457.20 256.55 o 4 14 0 5749.00 5593.40 111.34 o 6 14 0 381.21 401.78 40.52 o 1 15 0 45.18 81.31 17.94 o 3 15 0 1644.64 1670.84 55.92 o 5 15 0 1231.63 1374.91 72.20 o 0 16 0 6391.78 6467.65 195.30 o 2 16 0 875.50 1034.10 44.63 o 4 16 0 189.76 274.11 30.01 o 1 17 0 1882.05 2016.26 72.91 o 3 17 0 3368.15 3519.89 94.46 o 0 18 0 12641.81 12600.85 317.94 o 2 18 0 3646.05 3576.16 90.94 o -9 1 1 611.70 671.31 49.47 o -7 1 1 4097.87 3961.48 78.88 o -5 1 1 30186.82 30640.63 242.46 o -3 1 1 56732.50 58337.36 476.62 o -1 1 1 36893.09 38428.27 349.95 o 1 1 1 12999.15 10917.38 116.26 o 5 1 1 7779.29 7957.71 103.65 o 7 1 1 5453.87 5409.57 83.23 o 9 1 1 6422.82 6592.18 203.12 o -10 2 1 7298.40 7553.04 317.23 o -8 2 1 5090.85 4975.95 118.91 o -6 2 1 11238.05 11241.37 111.87 o -4 2 1 1.53 -25.19 25.19 o 0 2 1 33885.66 34775.18 361.27 o 2 2 1 57711.14 59517.23 461.89 o 4 2 1 70306.55 72785.69 568.87 o 6 2 1 14582.92 14572.78 177.06 o 8 2 1 5901.02 5858.18 121.18 o -9 3 1 1119.25 1080.99 82.71 o -7 3 1 692.80 697.96 30.12 o -5 3 1 14718.19 15026.60 159.97 o -1 3 1 12400.07 10229.90 113.16 o 1 3 1 3134.05 3678.80 39.38 o 3 3 1 1219.08 1021.92 22.71 o 5 3 1 3305.47 3364.64 68.42 o 7 3 1 281.47 396.47 35.52 o 9 3 1 3064.25 2905.51 179.23 o -8 4 1 7424.38 7132.72 149.99 o -6 4 1 1824.79 1652.38 38.86 o -4 4 1 12280.73 13211.83 140.58 o -2 4 1 19554.91 21114.30 198.12 o 0 4 1 4575.45 3972.91 45.36 o 2 4 1 63329.71 67251.86 609.46 o 4 4 1 4053.56 3254.52 53.15 o 6 4 1 4662.81 4683.76 68.64 o 8 4 1 390.48 385.16 49.27 o -9 5 1 107.18 175.14 37.74 o -7 5 1 14498.84 14376.72 203.05 o -5 5 1 16945.37 15937.50 170.97 o -3 5 1 132927.27 140272.91 1234.43 o -1 5 1 41357.94 41457.44 349.35 o 1 5 1 74563.77 78644.55 697.60 o 5 5 1 1286.38 1152.94 31.77 o 7 5 1 16978.26 16429.30 316.42 o -8 6 1 10919.83 11122.50 255.18 o -6 6 1 21.81 51.29 14.43 o -4 6 1 6636.47 6912.17 86.77 o -2 6 1 18001.10 18584.60 167.35 o 0 6 1 4188.84 3924.89 45.21 o 2 6 1 66220.40 69692.55 580.56 o 4 6 1 8922.31 7880.91 230.53 o 6 6 1 23498.04 23695.04 270.21 o 8 6 1 42.71 65.17 31.23 o -9 7 1 752.16 766.47 80.26 o -7 7 1 5549.86 5356.68 136.42 o -5 7 1 3091.66 3053.58 60.46 o -3 7 1 1522.99 922.74 31.15 o -1 7 1 12169.81 12258.76 127.61 o 1 7 1 2823.20 2809.58 44.03 o 3 7 1 3828.48 3377.66 67.57 o 5 7 1 8220.28 8006.23 128.76 o 7 7 1 1249.05 1276.06 47.96 o 9 7 1 2417.51 2484.63 159.40 o -8 8 1 1528.59 1624.96 57.89 o -6 8 1 28129.13 28094.55 347.16 o -4 8 1 143.88 210.46 18.36 o -2 8 1 181.52 161.23 15.33 o 0 8 1 75130.79 79210.38 659.03 o 2 8 1 22040.36 21774.47 215.14 o 4 8 1 53331.42 54459.73 717.70 o 6 8 1 19.53 77.92 19.01 o 8 8 1 3360.60 3299.02 135.77 o -9 9 1 3926.40 3779.46 200.62 o -7 9 1 266.43 326.52 34.27 o -5 9 1 46792.50 49077.67 504.03 o -3 9 1 16666.63 16033.54 185.36 o -1 9 1 103529.75 106291.65 1014.43 o 1 9 1 1673.86 1461.28 30.99 o 3 9 1 11253.62 11675.30 146.02 o 5 9 1 13560.26 13257.15 261.88 o 7 9 1 539.69 663.94 47.35 o -8 10 1 555.48 517.59 39.14 o -6 10 1 6373.18 6070.51 129.46 o -4 10 1 7163.61 7346.78 107.54 o -2 10 1 5160.85 5271.70 78.99 o 0 10 1 28701.22 29808.89 313.88 o 2 10 1 286.23 390.24 22.40 o 4 10 1 18387.55 18752.79 220.43 o 6 10 1 92.61 131.07 19.29 o 8 10 1 4977.36 5059.73 186.29 o -7 11 1 4291.47 4198.40 97.92 o -5 11 1 397.64 515.71 33.66 o -3 11 1 30117.24 30990.30 331.93 o -1 11 1 180.32 355.94 24.39 o 1 11 1 18293.41 18563.60 208.99 o 3 11 1 8960.23 8983.58 124.93 o 5 11 1 120.74 150.27 19.51 o 7 11 1 11638.09 10869.14 201.68 o -8 12 1 17076.73 17091.71 528.94 o -6 12 1 268.29 326.68 30.32 o -4 12 1 10218.52 10035.14 154.72 o -2 12 1 19158.72 19380.04 245.65 o 0 12 1 4232.66 3736.91 93.56 o 2 12 1 64064.74 65399.83 712.10 o 4 12 1 4415.07 4250.14 80.72 o 6 12 1 18391.78 17893.58 284.60 o -7 13 1 10829.26 10898.72 208.85 o -5 13 1 218.68 264.04 32.43 o -3 13 1 29443.87 29953.60 362.92 o -1 13 1 1391.02 1224.95 42.22 o 1 13 1 20689.21 21096.13 311.30 o 3 13 1 2376.21 2252.87 62.11 o 5 13 1 2600.30 2393.62 69.30 o 7 13 1 8687.35 8270.59 258.49 o -6 14 1 5672.38 5251.89 143.82 o -4 14 1 2295.32 2123.03 63.29 o -2 14 1 6044.81 6054.79 110.57 o 0 14 1 5115.55 5220.37 112.86 o 2 14 1 3484.07 3497.42 80.13 o 4 14 1 6207.32 5642.38 112.43 o 6 14 1 3021.43 2750.82 170.59 o -5 15 1 17407.64 17117.40 283.19 o -3 15 1 819.86 900.39 43.28 o -1 15 1 26589.19 27139.62 337.27 o 1 15 1 691.04 713.59 39.18 o 3 15 1 3391.89 3366.21 83.07 o 5 15 1 9959.44 9635.76 187.26 o -4 16 1 3421.00 3211.39 153.61 o -2 16 1 886.06 913.83 42.99 o 0 16 1 23372.10 23329.20 343.34 o 2 16 1 1175.05 1228.33 48.94 o 4 16 1 20609.11 20150.05 307.46 o -3 17 1 1518.83 1511.13 56.79 o -1 17 1 5968.91 5810.68 173.29 o 1 17 1 1618.24 1604.02 64.72 o 3 17 1 5103.81 5119.87 130.93 o -2 18 1 2493.15 2489.25 84.87 o 0 18 1 140.65 110.45 24.12 o 2 18 1 9737.92 9979.47 280.54 o -10 0 2 9972.50 10141.65 294.17 o -8 0 2 3160.64 3094.18 167.84 o -6 0 2 93874.67 95344.44 984.87 o -4 0 2 14720.96 13121.08 162.79 o -2 0 2 145425.38 147180.02 1707.62 o 0 0 2 41976.11 44025.87 708.93 o 2 0 2 240.41 238.07 18.45 o 4 0 2 82902.17 84606.41 1175.81 o 6 0 2 4498.08 4213.09 165.88 o 8 0 2 17482.01 17904.23 408.29 o -9 1 2 518.51 577.67 46.77 o -7 1 2 11496.81 11168.17 192.99 o -5 1 2 19405.84 19608.57 160.50 o -3 1 2 488.23 506.24 15.94 o -1 1 2 196139.47 187321.78 2194.27 o 1 1 2 11038.12 10786.89 95.08 o 3 1 2 66947.83 70833.50 553.79 o 5 1 2 2964.00 3111.10 53.18 o 7 1 2 2728.74 2923.10 64.01 o 9 1 2 6404.20 6266.53 199.40 o -10 2 2 2227.57 2120.12 97.22 o -8 2 2 8429.45 8073.53 161.84 o -6 2 2 3046.69 3182.44 59.73 o -4 2 2 22243.47 22786.48 203.83 o -2 2 2 11127.19 9972.44 116.42 o 2 2 2 33778.68 34421.39 291.33 o 4 2 2 3188.90 3611.88 47.80 o 6 2 2 17691.63 18012.69 194.01 o 8 2 2 1136.26 1235.84 43.64 o -9 3 2 12747.82 12094.67 227.84 o -7 3 2 2945.18 3010.10 70.65 o -5 3 2 835.67 1011.03 26.21 o -3 3 2 90325.81 92873.66 769.11 o -1 3 2 40734.24 36897.42 346.35 o 1 3 2 189318.72 180563.88 1405.65 o 3 3 2 3133.14 2456.56 40.54 o 5 3 2 23410.09 24884.41 232.98 o 7 3 2 8999.13 8659.04 154.55 o 9 3 2 62.77 65.92 30.77 o -10 4 2 5.57 115.81 43.17 o -8 4 2 27880.58 27525.01 405.33 o -6 4 2 7612.37 7021.41 116.07 o -4 4 2 83244.36 86868.95 722.02 o -2 4 2 19.42 -3.32 9.42 o 0 4 2 11936.35 12826.26 118.69 o 2 4 2 60787.35 65156.09 505.28 o 4 4 2 3501.34 3103.65 47.90 o 6 4 2 38459.73 39918.68 384.34 o 8 4 2 224.64 277.31 33.70 o -9 5 2 2301.35 2190.43 117.44 o -7 5 2 3113.25 3175.09 65.92 o -5 5 2 7903.04 8308.37 108.78 o -3 5 2 22154.45 24789.08 219.34 o -1 5 2 2953.31 2089.81 45.55 o 1 5 2 44807.17 48590.78 414.11 o 3 5 2 1188.92 1160.92 36.67 o 5 5 2 7989.18 8227.84 105.88 o 7 5 2 2266.48 2209.26 69.72 o 9 5 2 1809.61 1712.37 136.24 o -8 6 2 84.94 183.55 27.34 o -6 6 2 25679.87 26040.10 319.86 o -2 6 2 35959.36 37557.08 323.52 o 0 6 2 13784.02 14676.07 136.01 o 2 6 2 149.77 174.46 12.47 o 4 6 2 37953.39 38240.60 364.46 o 6 6 2 4645.58 4302.19 88.98 o 8 6 2 12472.39 11727.46 295.19 o -9 7 2 15.92 63.83 28.72 o -7 7 2 2366.24 2400.21 65.35 o -5 7 2 23491.68 24092.51 295.44 o -3 7 2 10643.60 9750.81 119.64 o -1 7 2 114325.29 116078.09 961.06 o 1 7 2 21495.58 19198.32 194.19 o 3 7 2 50834.80 51072.91 542.18 o 5 7 2 49.91 68.13 16.59 o 7 7 2 1186.49 1189.59 53.07 o -8 8 2 262.30 368.20 37.83 o -6 8 2 13975.09 14003.28 198.70 o -4 8 2 306.88 277.16 19.52 o -2 8 2 9004.76 8867.36 92.81 o 0 8 2 5748.65 5766.70 66.18 o 2 8 2 65.63 130.59 15.60 o 4 8 2 18917.88 19244.53 221.93 o 6 8 2 624.00 698.91 38.56 o 8 8 2 8648.03 8475.86 311.40 o -9 9 2 3852.75 3947.35 166.56 o -7 9 2 263.94 313.56 29.54 o -5 9 2 789.54 859.60 36.59 o -3 9 2 6523.30 6337.97 90.87 o -1 9 2 347.02 300.49 15.11 o 1 9 2 11685.33 11510.23 136.65 o 3 9 2 626.83 779.24 29.99 o 5 9 2 1722.98 1641.26 52.01 o 7 9 2 3814.23 3555.44 97.67 o -8 10 2 9737.04 9570.92 195.31 o -6 10 2 7416.98 7303.84 129.41 o -4 10 2 27448.85 28452.53 348.57 o -2 10 2 2760.16 2564.17 44.99 o 0 10 2 2476.88 2530.45 50.07 o 2 10 2 14424.62 13692.68 266.82 o 4 10 2 9234.07 8615.81 123.73 o 6 10 2 22848.32 22560.65 299.37 o -7 11 2 1610.64 1601.53 57.13 o -5 11 2 2254.16 2156.71 60.68 o -3 11 2 25761.17 25752.86 309.64 o -1 11 2 12018.54 11369.73 141.46 o 1 11 2 30076.83 30183.33 393.75 o 3 11 2 6470.40 5954.86 95.06 o 5 11 2 5010.25 4823.09 111.86 o 7 11 2 6.52 31.00 23.33 o -8 12 2 445.36 489.39 82.06 o -6 12 2 431.42 533.52 37.22 o -4 12 2 28.26 72.54 18.54 o -2 12 2 1967.51 1954.23 52.68 o 0 12 2 669.71 735.50 29.36 o 2 12 2 42.37 79.91 18.95 o 4 12 2 82.48 141.59 20.18 o 6 12 2 571.81 644.87 42.86 o -7 13 2 1386.41 1393.41 56.52 o -5 13 2 322.48 372.85 37.11 o -3 13 2 4484.61 4493.81 90.64 o -1 13 2 17514.79 17205.33 225.65 o 1 13 2 12256.79 12006.30 173.72 o 3 13 2 5254.04 5008.99 111.48 o 5 13 2 0.45 27.54 16.65 o -6 14 2 9399.08 9673.72 192.28 o -4 14 2 13004.54 12798.45 251.04 o -2 14 2 4278.61 4230.35 88.17 o 0 14 2 271.03 276.91 25.13 o 2 14 2 3253.42 3135.26 76.03 o 4 14 2 9054.19 8833.86 171.93 o 6 14 2 6650.91 7283.83 237.03 o -5 15 2 1362.54 1365.89 62.22 o -3 15 2 5564.34 5198.96 105.41 o -1 15 2 1890.56 1830.13 56.30 o 1 15 2 4501.77 4457.16 94.92 o 3 15 2 2151.47 2172.32 65.89 o 5 15 2 1664.80 1974.60 128.19 o -4 16 2 1394.85 1551.64 65.95 o -2 16 2 2017.30 1970.25 61.36 o 0 16 2 627.19 645.13 45.34 o 2 16 2 747.38 872.94 44.15 o 4 16 2 3262.90 3140.69 96.03 o -3 17 2 3399.10 3643.88 105.03 o -1 17 2 15898.89 15799.54 260.41 o 1 17 2 8503.74 8588.42 171.59 o 3 17 2 7842.88 7775.84 164.44 o -2 18 2 3223.56 3443.17 101.42 o 0 18 2 312.05 400.86 40.45 o 2 18 2 16.81 31.21 29.48 o -9 1 3 4093.27 4189.94 115.06 o -7 1 3 7469.48 7115.56 141.84 o -5 1 3 1483.22 1058.99 23.30 o -3 1 3 2903.62 2425.28 44.86 o -1 1 3 21615.10 21084.55 183.41 o 1 1 3 32208.86 31941.61 299.38 o 3 1 3 51626.71 53602.15 426.17 o 5 1 3 14067.63 13654.30 165.86 o 7 1 3 6460.72 6233.01 105.43 o 9 1 3 73.70 150.94 24.51 o -10 2 3 238.76 267.84 37.14 o -8 2 3 1655.57 1604.86 63.82 o -6 2 3 25591.82 25548.38 314.86 o -4 2 3 51139.73 51790.91 405.66 o -2 2 3 101364.57 105229.44 930.35 o 0 2 3 45348.64 43801.61 350.64 o 2 2 3 17041.99 15455.01 156.18 o 4 2 3 4903.78 4910.21 60.04 o 6 2 3 5267.80 5044.99 86.13 o 8 2 3 12447.58 12566.37 176.35 o -9 3 3 136.88 219.75 34.37 o -7 3 3 1566.66 1521.84 49.13 o -5 3 3 3465.06 3873.33 60.36 o -3 3 3 259.69 335.21 14.33 o -1 3 3 15973.63 17101.44 152.54 o 1 3 3 1468.92 743.96 26.45 o 3 3 3 17377.10 17087.97 158.74 o 5 3 3 3449.51 3466.41 65.73 o 7 3 3 6366.73 6337.92 129.81 o -10 4 3 1064.28 975.83 139.38 o -8 4 3 1448.21 1513.23 53.78 o -6 4 3 134.87 171.45 17.70 o -4 4 3 32668.49 33768.67 298.89 o -2 4 3 3944.26 2527.52 43.50 o 0 4 3 24958.04 24597.68 217.91 o 2 4 3 492.19 638.16 16.52 o 4 4 3 7.38 35.66 9.09 o 6 4 3 5102.94 4853.06 85.25 o 8 4 3 171.03 210.90 28.09 o -9 5 3 14383.92 14184.91 302.09 o -7 5 3 5513.76 5442.94 104.73 o -5 5 3 24132.48 25347.47 275.66 o -3 5 3 6998.50 6031.07 77.36 o -1 5 3 5145.32 3887.16 53.06 o 1 5 3 93299.86 94879.98 782.77 o 3 5 3 30079.25 29394.44 280.27 o 5 5 3 30361.33 31252.15 332.60 o 7 5 3 663.81 811.14 47.10 o -8 6 3 7279.32 7247.18 153.95 o -6 6 3 2776.69 2652.76 63.63 o -4 6 3 52981.94 55281.96 506.11 o -2 6 3 14127.31 13473.07 129.47 o 0 6 3 51741.34 53848.01 453.94 o 2 6 3 81.43 155.78 12.21 o 4 6 3 1899.43 1979.25 52.43 o 6 6 3 10598.38 10564.34 199.01 o 8 6 3 531.96 651.67 57.12 o -9 7 3 1019.08 1123.17 64.35 o -7 7 3 7430.96 7404.86 150.55 o -5 7 3 10.96 39.16 23.41 o -3 7 3 8562.94 8214.45 94.09 o 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