#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203135.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_2203135_Fobs loop_ _publ_author_name 'Liu, Jia-Geng' 'Xu, Duan-Jun' _publ_section_title ; Dichlorobis(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^N,N')nickel(II) dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m108 _journal_page_last m110 _journal_volume 60 _journal_year 2004 _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 106.561 _cell_angle_gamma 90.000 _cell_length_a 10.8136 _cell_length_b 13.5341 _cell_length_c 15.0612 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file ya6189Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jg9 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.34 _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 4611.89 3923.48 272.46 o 2 0 0 2601.82 3272.87 208.06 o 3 0 0 3855.86 4631.89 315.40 o 4 0 0 392.94 549.88 206.41 o 5 0 0 5312.18 5644.13 429.34 o 6 0 0 3075.01 3388.46 440.90 o 7 0 0 450.33 513.55 325.31 o 8 0 0 104.69 148.62 318.70 o 9 0 0 3531.58 3728.63 640.70 o 10 0 0 1650.28 1492.77 511.90 o 11 0 0 3461.07 3007.01 663.82 o 12 0 0 1308.40 1360.67 601.07 o 1 1 0 33310.95 35687.90 395.81 o 2 1 0 591.83 909.81 105.32 o 3 1 0 75.70 411.17 120.27 o 4 1 0 6.85 1.38 108.12 o 5 1 0 889.25 989.30 185.66 o 6 1 0 1992.97 2349.36 280.82 o 7 1 0 438.54 567.64 229.63 o 8 1 0 2838.70 4245.12 579.60 o 9 1 0 56.73 157.79 248.97 o 10 1 0 19.60 -121.04 247.41 o 11 1 0 1259.68 984.83 364.48 o 12 1 0 1105.83 914.37 298.90 o 0 2 0 5102.49 3759.59 201.46 o 1 2 0 306.70 362.29 33.78 o 2 2 0 1218.83 1284.69 92.33 o 3 2 0 8.46 43.04 84.47 o 4 2 0 2577.55 2900.46 176.93 o 5 2 0 2066.80 2408.73 208.62 o 6 2 0 1975.65 2480.26 282.57 o 7 2 0 5644.22 5121.51 378.94 o 8 2 0 528.96 671.07 267.88 o 9 2 0 253.15 210.73 211.32 o 10 2 0 2020.10 2032.38 320.35 o 11 2 0 26.41 -91.95 228.23 o 12 2 0 505.68 461.53 348.42 o 1 3 0 1491.60 1211.36 343.62 o 2 3 0 3168.97 3087.43 97.92 o 3 3 0 10003.94 11563.88 252.33 o 4 3 0 2.01 -11.10 90.35 o 5 3 0 2561.88 2977.18 226.81 o 6 3 0 328.82 295.69 150.94 o 7 3 0 5153.80 4987.38 316.48 o 8 3 0 1176.70 1158.23 242.39 o 9 3 0 4766.12 4869.96 397.95 o 10 3 0 160.82 -22.81 210.63 o 11 3 0 19.26 -116.10 267.55 o 12 3 0 267.61 328.33 336.52 o 0 4 0 4532.17 3957.32 167.34 o 1 4 0 2.23 -17.41 38.40 o 2 4 0 1269.13 1386.77 85.35 o 3 4 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7675.68 7655.23 207.07 o 3 7 0 14.08 -35.71 89.98 o 4 7 0 68.66 62.98 95.29 o 5 7 0 606.67 496.06 189.76 o 6 7 0 156.43 140.81 162.83 o 7 7 0 684.74 586.58 278.33 o 8 7 0 744.86 638.07 297.74 o 9 7 0 761.72 560.50 311.62 o 10 7 0 445.55 361.28 331.52 o 11 7 0 80.67 -258.43 323.44 o 0 8 0 10037.45 10060.55 374.85 o 1 8 0 11260.74 10720.74 213.91 o 2 8 0 3185.43 3157.59 170.72 o 3 8 0 22.20 66.28 106.03 o 4 8 0 4030.69 4058.49 290.66 o 5 8 0 1921.59 2149.88 266.12 o 6 8 0 319.30 300.83 182.66 o 7 8 0 3114.12 3070.91 426.55 o 8 8 0 965.32 653.71 324.09 o 9 8 0 22.11 -76.46 267.20 o 10 8 0 1261.53 1147.05 398.69 o 1 9 0 2429.34 2375.30 141.67 o 2 9 0 1.74 -30.60 114.47 o 3 9 0 1269.06 733.49 508.63 o 4 9 0 862.39 909.44 212.30 o 5 9 0 3472.87 3745.95 339.97 o 6 9 0 5.45 -70.06 180.88 o 7 9 0 1822.57 2084.56 310.14 o 8 9 0 242.10 161.99 309.81 o 9 9 0 2.16 -146.95 292.07 o 10 9 0 973.92 694.74 375.93 o 0 10 0 1589.25 1604.89 170.63 o 1 10 0 21.37 -40.97 120.96 o 2 10 0 3910.26 4088.14 255.69 o 3 10 0 813.86 686.64 185.78 o 4 10 0 450.87 406.15 193.76 o 5 10 0 10324.19 10040.91 476.01 o 6 10 0 536.38 395.50 218.52 o 7 10 0 592.75 507.06 235.15 o 8 10 0 533.55 200.31 322.16 o 9 10 0 86.31 25.17 340.11 o 1 11 0 3037.98 3262.41 378.31 o 2 11 0 2696.61 2967.43 301.55 o 3 11 0 10.74 7.65 160.79 o 4 11 0 4679.20 5086.46 388.22 o 5 11 0 1328.43 1443.59 273.90 o 6 11 0 6266.32 6296.23 435.55 o 7 11 0 0.02 80.61 222.46 o 8 11 0 23.16 -62.79 246.29 o 9 11 0 158.23 247.93 377.81 o 0 12 0 4693.66 4650.05 619.24 o 1 12 0 26.70 -18.12 197.99 o 2 12 0 16.64 -200.25 200.25 o 3 12 0 18.55 -17.21 169.14 o 4 12 0 1913.68 1115.13 644.42 o 5 12 0 1131.36 949.36 261.03 o 6 12 0 11.84 -60.64 209.35 o 7 12 0 370.87 372.52 274.71 o 8 12 0 12.68 -113.56 260.96 o 1 13 0 1565.72 1732.72 337.91 o 2 13 0 1361.86 1195.64 319.34 o 3 13 0 43.54 -91.91 222.97 o 4 13 0 1039.06 966.54 323.04 o 5 13 0 26.86 -53.72 205.99 o 6 13 0 11.25 -3.43 233.28 o 7 13 0 755.26 627.16 306.79 o 0 14 0 50.05 61.10 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4647.58 415.50 o 9 1 1 5477.58 5656.70 517.25 o 10 1 1 139.72 54.16 276.65 o 11 1 1 6.14 -179.85 286.44 o 12 1 1 94.27 139.09 260.27 o -12 2 1 365.96 574.22 282.90 o -11 2 1 8.36 -189.20 218.26 o -10 2 1 520.62 414.09 238.15 o -9 2 1 2917.01 2801.91 321.67 o -8 2 1 937.94 1076.18 229.34 o -7 2 1 14963.18 16012.74 509.65 o -6 2 1 2063.51 2101.66 228.37 o -5 2 1 1439.77 1549.63 175.08 o -4 2 1 9609.15 9595.90 287.58 o -3 2 1 6108.32 5838.42 211.66 o -2 2 1 1047.03 1307.62 78.34 o -1 2 1 1158.76 1041.55 51.76 o 0 2 1 13537.96 14247.67 199.02 o 1 2 1 2836.27 3018.61 116.15 o 2 2 1 72473.00 77906.34 484.46 o 3 2 1 1271.70 1362.70 120.34 o 4 2 1 94.22 127.39 95.00 o 5 2 1 1081.27 1479.83 215.24 o 6 2 1 489.81 505.11 190.14 o 7 2 1 7987.57 8851.36 483.25 o 8 2 1 3455.12 3678.67 406.01 o 9 2 1 1365.01 1466.89 277.83 o 10 2 1 670.46 458.37 236.09 o 11 2 1 433.30 200.62 254.56 o 12 2 1 1107.30 1328.46 404.30 o -12 3 1 281.97 94.26 323.31 o -11 3 1 253.96 217.56 245.29 o -10 3 1 118.43 3.82 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