#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209267.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_2209267_Fobs loop_ _publ_author_name 'Wu, Zhi-Yong' 'Zhang, Jie' 'Huang, Yong' 'Li, Yan-Tuan' 'Sun, Wei' _publ_section_title ; cis-Dichlorobis(2,2'-diamino-4,4'-bi-1,3-thiazole)manganese(II) methanol solvate ; _journal_coeditor_code NG2036 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1232 _journal_page_last m1234 _journal_volume 62 _journal_year 2006 _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 108.385 _cell_angle_gamma 90.000 _cell_length_a 11.4513 _cell_length_b 13.6143 _cell_length_c 14.8916 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file ng2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.93 _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 9360.79 8833.40 101.97 o 2 0 0 2218.99 2443.35 38.13 o 3 0 0 10737.18 11283.23 113.90 o 4 0 0 1589.76 1720.50 30.67 o 5 0 0 9505.77 9113.65 104.40 o 6 0 0 4898.68 4411.36 64.06 o 7 0 0 636.41 713.02 39.04 o 8 0 0 149.10 183.69 27.61 o 9 0 0 2171.15 2032.57 76.18 o 10 0 0 1766.83 1640.78 72.03 o 11 0 0 174.21 216.83 33.89 o 12 0 0 852.10 720.72 50.53 o 13 0 0 438.89 514.87 56.30 o 1 1 0 23374.70 26293.29 244.90 o 2 1 0 487.99 610.81 9.61 o 3 1 0 28.12 51.83 5.83 o 4 1 0 604.01 579.09 16.93 o 5 1 0 80.98 100.80 8.40 o 6 1 0 3509.44 3242.31 45.98 o 7 1 0 109.08 152.99 16.09 o 8 1 0 2989.99 2647.63 58.41 o 9 1 0 0.64 8.53 6.66 o 10 1 0 10.57 4.81 6.18 o 11 1 0 209.67 212.28 23.21 o 12 1 0 113.44 97.13 16.12 o 13 1 0 411.48 440.72 37.09 o 0 2 0 11408.06 11029.72 104.28 o 1 2 0 2291.50 2755.21 25.39 o 2 2 0 2059.20 2366.30 25.19 o 3 2 0 192.44 233.08 8.01 o 4 2 0 810.24 864.55 15.01 o 5 2 0 43.73 72.03 7.83 o 6 2 0 18.25 36.21 7.21 o 7 2 0 6545.66 6078.01 74.30 o 8 2 0 11.94 7.48 6.66 o 9 2 0 1027.27 963.68 36.96 o 10 2 0 41.45 54.71 11.64 o 11 2 0 1.10 -4.21 6.73 o 12 2 0 4.91 28.79 8.54 o 1 3 0 692.83 846.07 14.34 o 2 3 0 1898.27 1853.91 23.82 o 3 3 0 13928.21 14410.86 103.72 o 4 3 0 302.43 366.11 10.84 o 5 3 0 450.18 506.72 12.63 o 6 3 0 886.59 783.57 23.19 o 7 3 0 1879.16 1701.04 56.40 o 8 3 0 606.49 524.95 25.74 o 9 3 0 261.81 274.12 24.70 o 10 3 0 672.56 644.17 31.80 o 11 3 0 185.49 190.29 21.83 o 12 3 0 163.86 234.52 24.82 o 0 4 0 13.16 57.83 10.09 o 1 4 0 1554.66 1615.94 22.72 o 2 4 0 1711.64 1622.39 24.10 o 3 4 0 4524.33 5007.63 60.69 o 4 4 0 1526.23 1629.53 26.46 o 5 4 0 4685.41 4438.07 54.14 o 6 4 0 4.34 3.96 4.34 o 7 4 0 2229.18 2133.65 54.24 o 8 4 0 749.59 660.88 34.52 o 9 4 0 361.16 355.69 27.78 o 10 4 0 7.85 17.59 7.99 o 11 4 0 424.78 414.05 33.05 o 12 4 0 30.57 24.45 10.99 o 1 5 0 1623.81 1832.02 26.42 o 2 5 0 1342.02 1442.40 24.15 o 3 5 0 11463.51 12536.07 99.57 o 4 5 0 1490.46 1401.92 27.47 o 5 5 0 70.17 111.11 9.21 o 6 5 0 938.35 802.93 33.05 o 7 5 0 581.79 502.62 21.31 o 8 5 0 1837.46 1786.77 49.10 o 9 5 0 217.55 189.17 20.54 o 10 5 0 46.39 34.52 9.84 o 11 5 0 4.88 8.66 6.55 o 12 5 0 58.51 69.24 10.70 o 0 6 0 100.69 114.25 12.16 o 1 6 0 21.98 20.29 4.73 o 2 6 0 8073.74 8702.87 76.93 o 3 6 0 3575.37 3306.11 42.78 o 4 6 0 1237.85 1111.07 24.45 o 5 6 0 261.96 195.74 12.33 o 6 6 0 339.15 305.78 19.53 o 7 6 0 1220.27 1217.40 34.08 o 8 6 0 1087.93 901.17 30.62 o 9 6 0 97.56 116.97 16.50 o 10 6 0 4.82 23.81 7.83 o 11 6 0 391.83 379.48 38.39 o 12 6 0 497.99 581.14 49.00 o 1 7 0 4814.64 4662.03 52.33 o 2 7 0 3372.64 3556.46 45.44 o 3 7 0 477.96 422.84 15.52 o 4 7 0 1988.15 2031.76 35.59 o 5 7 0 3248.53 3140.37 46.81 o 6 7 0 7.20 14.66 7.32 o 7 7 0 154.08 168.34 16.61 o 8 7 0 168.08 164.79 17.25 o 9 7 0 946.88 887.56 36.80 o 10 7 0 691.51 724.94 52.69 o 11 7 0 16.00 37.35 10.57 o 0 8 0 793.13 1045.04 34.06 o 1 8 0 5060.67 5021.02 71.69 o 2 8 0 1135.55 1015.54 24.56 o 3 8 0 68.84 73.28 9.53 o 4 8 0 3098.68 2890.46 45.23 o 5 8 0 1004.76 1017.38 26.91 o 6 8 0 35.36 45.50 9.50 o 7 8 0 461.97 456.74 23.39 o 8 8 0 905.52 866.92 36.26 o 9 8 0 49.54 55.84 14.69 o 10 8 0 285.63 276.97 30.68 o 11 8 0 51.23 81.47 21.48 o 1 9 0 1269.39 1130.89 26.76 o 2 9 0 126.66 139.05 12.48 o 3 9 0 29.32 44.65 8.32 o 4 9 0 1594.12 1480.21 32.95 o 5 9 0 384.04 382.90 18.77 o 6 9 0 996.25 960.35 36.92 o 7 9 0 717.28 775.38 34.54 o 8 9 0 102.76 134.83 18.25 o 9 9 0 10.92 22.54 10.03 o 10 9 0 167.09 179.05 24.74 o 0 10 0 160.42 151.08 18.28 o 1 10 0 23.23 43.46 7.25 o 2 10 0 477.41 476.29 20.97 o 3 10 0 833.94 748.73 24.09 o 4 10 0 1271.77 1130.24 39.46 o 5 10 0 1784.40 1882.41 44.73 o 6 10 0 248.13 271.60 24.92 o 7 10 0 67.65 76.22 13.82 o 8 10 0 198.96 228.79 24.30 o 9 10 0 609.07 630.35 40.36 o 10 10 0 105.91 123.76 19.88 o 1 11 0 1166.67 1131.03 29.36 o 2 11 0 247.45 267.17 19.96 o 3 11 0 501.41 469.14 22.96 o 4 11 0 2601.06 2628.61 54.17 o 5 11 0 362.02 382.91 26.78 o 6 11 0 2544.22 2556.05 77.85 o 7 11 0 0.29 10.48 14.24 o 8 11 0 3.46 9.90 8.67 o 9 11 0 58.10 65.35 22.51 o 0 12 0 120.78 108.27 21.64 o 1 12 0 478.31 443.74 27.47 o 2 12 0 314.72 315.52 21.64 o 3 12 0 10.76 21.68 9.03 o 4 12 0 1684.89 1693.27 44.00 o 5 12 0 777.70 745.32 39.93 o 6 12 0 217.21 273.46 25.74 o 7 12 0 85.14 106.96 19.55 o 8 12 0 17.22 54.19 12.53 o 1 13 0 45.86 107.55 25.33 o 2 13 0 13.28 20.62 14.66 o 3 13 0 780.29 711.45 38.38 o 4 13 0 203.76 244.68 37.10 o 5 13 0 9.06 5.84 10.05 o 6 13 0 2.37 18.44 11.59 o 7 13 0 27.26 37.19 13.25 o 0 14 0 4.49 18.23 20.37 o 1 14 0 537.31 603.85 57.91 o 2 14 0 0.84 7.48 13.25 o 3 14 0 63.88 55.76 16.68 o 4 14 0 382.40 410.09 47.28 o 5 14 0 89.53 109.56 22.40 o 6 14 0 301.78 386.43 48.04 o 1 15 0 940.81 914.77 106.70 o 2 15 0 1.91 13.39 35.92 o 3 15 0 40.90 52.70 25.20 o 4 15 0 503.70 439.66 72.92 o 5 15 0 0.20 49.33 18.23 o 0 16 0 266.22 302.40 64.34 o 1 16 0 36.37 73.91 20.35 o 2 16 0 541.07 709.61 67.17 o -13 1 1 954.06 926.57 48.93 o -12 1 1 260.73 302.25 28.11 o -11 1 1 12.60 16.12 8.01 o -10 1 1 988.33 889.32 36.67 o -9 1 1 2.60 3.99 5.73 o -8 1 1 442.79 408.67 26.42 o -7 1 1 1442.72 1463.69 39.80 o -6 1 1 1247.80 1217.60 25.81 o -5 1 1 236.06 182.89 9.95 o -4 1 1 4604.40 4040.11 54.84 o -3 1 1 190.78 239.60 8.95 o -2 1 1 1232.05 1492.46 16.83 o -1 1 1 10368.27 11673.08 76.96 o 0 1 1 2154.24 2056.75 26.47 o 1 1 1 4810.34 5676.74 41.76 o 2 1 1 26521.60 30170.23 187.28 o 3 1 1 19146.68 21188.71 139.91 o 4 1 1 4569.19 4780.97 45.63 o 5 1 1 9037.41 9067.57 97.53 o 6 1 1 811.35 839.68 17.51 o 7 1 1 445.83 402.18 22.33 o 8 1 1 369.87 380.90 26.25 o 9 1 1 2028.53 1770.60 55.61 o 10 1 1 420.03 465.88 33.00 o 11 1 1 119.72 147.75 18.10 o 12 1 1 12.00 22.55 8.55 o -13 2 1 55.38 63.90 17.34 o -12 2 1 192.92 209.46 23.49 o -11 2 1 190.42 243.34 24.94 o -10 2 1 63.58 100.23 15.23 o -9 2 1 829.45 760.08 32.38 o -8 2 1 3459.81 3150.46 64.28 o -7 2 1 2447.89 2601.44 44.05 o -6 2 1 36.72 69.47 8.25 o -5 2 1 3168.47 3142.92 43.74 o -4 2 1 6429.48 6476.81 87.84 o -3 2 1 5089.47 5277.81 46.23 o -2 2 1 923.49 1040.43 17.18 o -1 2 1 2196.64 2145.87 34.53 o 0 2 1 6945.36 9214.23 108.36 o 1 2 1 1536.08 1971.84 20.80 o 2 2 1 58850.51 67470.21 401.28 o 3 2 1 4077.17 4446.33 42.17 o 4 2 1 1.37 11.05 3.89 o 5 2 1 310.79 391.62 12.18 o 6 2 1 12.22 37.92 7.11 o 7 2 1 7148.64 6209.12 284.79 o 8 2 1 671.13 653.16 28.89 o 9 2 1 5.32 10.70 7.36 o 10 2 1 1.11 7.13 8.78 o 11 2 1 308.21 269.38 26.34 o 12 2 1 266.76 284.42 27.84 o -13 3 1 50.04 57.19 13.78 o -12 3 1 58.76 52.48 13.62 o -11 3 1 6.96 19.95 9.28 o -10 3 1 220.73 215.74 23.14 o -9 3 1 1342.87 1200.48 41.13 o -8 3 1 1273.87 1291.16 40.16 o -7 3 1 105.83 109.65 11.44 o -6 3 1 13382.71 12863.62 133.40 o -5 3 1 410.59 441.31 19.15 o -4 3 1 1270.43 1185.80 20.23 o -3 3 1 1644.73 1644.41 23.66 o -2 3 1 345.94 325.12 9.73 o -1 3 1 654.77 790.80 13.46 o 0 3 1 7967.25 8678.83 72.87 o 1 3 1 4998.32 5465.74 45.80 o 2 3 1 33362.71 37740.88 256.55 o 3 3 1 19779.74 21413.28 145.32 o 4 3 1 2357.48 2655.18 40.03 o 5 3 1 1028.14 1090.10 22.29 o 6 3 1 11.11 21.78 6.25 o 7 3 1 34.36 25.39 7.05 o 8 3 1 4740.69 4281.03 78.59 o 9 3 1 67.36 77.78 13.63 o 10 3 1 209.47 244.17 24.45 o 11 3 1 103.72 118.30 16.42 o 12 3 1 79.70 131.73 18.00 o -12 4 1 7.56 27.09 11.22 o -11 4 1 90.88 73.27 14.24 o -10 4 1 597.56 520.51 32.96 o -9 4 1 77.50 90.40 14.38 o -8 4 1 297.17 233.53 21.53 o -7 4 1 1202.46 1060.67 45.31 o -6 4 1 328.59 348.88 16.92 o -5 4 1 4974.29 5270.44 54.62 o -4 4 1 2532.86 2347.06 32.69 o -3 4 1 3170.50 3222.83 37.62 o -2 4 1 14.62 18.29 4.29 o -1 4 1 8189.97 8808.45 68.65 o 0 4 1 16462.66 18457.01 124.07 o 1 4 1 3266.10 3576.43 36.57 o 2 4 1 3692.55 4204.15 42.74 o 3 4 1 4977.93 5194.81 51.24 o 4 4 1 7548.96 7956.91 71.65 o 5 4 1 79.62 97.78 7.61 o 6 4 1 44.73 49.22 8.57 o 7 4 1 441.49 486.61 30.97 o 8 4 1 201.57 234.47 23.06 o 9 4 1 1955.20 1742.87 65.16 o 10 4 1 131.98 119.66 17.42 o 11 4 1 14.44 21.08 10.37 o 12 4 1 6.42 25.05 8.30 o -12 5 1 146.51 133.78 18.77 o -11 5 1 31.38 6.46 7.30 o -10 5 1 469.86 447.49 30.20 o -9 5 1 3.16 14.45 7.83 o -8 5 1 850.19 788.12 30.48 o -7 5 1 3298.15 2931.24 52.27 o -6 5 1 1198.41 1152.28 30.23 o -5 5 1 14031.10 13907.62 112.74 o -4 5 1 1897.33 1837.48 30.08 o -3 5 1 766.62 882.17 19.54 o -2 5 1 3979.92 4050.78 43.76 o -1 5 1 1637.37 1673.50 24.81 o 0 5 1 774.75 633.62 14.80 o 1 5 1 9863.45 10661.47 91.31 o 2 5 1 233.76 222.37 10.26 o 3 5 1 601.83 723.89 17.70 o 4 5 1 25.68 8.74 3.46 o 5 5 1 1340.78 1385.23 29.53 o 6 5 1 179.23 216.06 16.61 o 7 5 1 1143.28 1142.10 47.94 o 8 5 1 1133.67 1021.81 37.38 o 9 5 1 509.98 465.77 28.11 o 10 5 1 212.94 225.89 24.05 o 11 5 1 26.57 45.79 9.35 o 12 5 1 123.08 130.71 27.02 o -12 6 1 50.20 39.41 13.85 o -11 6 1 208.01 199.32 25.69 o -10 6 1 367.33 400.28 31.80 o -9 6 1 742.14 743.57 33.22 o -8 6 1 388.04 399.75 22.82 o -7 6 1 496.39 504.44 25.48 o -6 6 1 51.75 38.63 8.58 o -5 6 1 515.02 526.10 17.43 o -4 6 1 119.48 139.29 10.88 o -3 6 1 39.83 57.03 7.05 o -2 6 1 183.43 217.97 11.21 o -1 6 1 190.57 289.77 11.44 o 0 6 1 1714.53 1763.50 27.24 o 1 6 1 2.31 -1.07 3.21 o 2 6 1 1195.83 1355.30 25.05 o 3 6 1 206.62 190.08 11.33 o 4 6 1 2.12 15.20 4.61 o 5 6 1 6366.66 6377.96 68.86 o 6 6 1 2517.67 2551.50 48.53 o 7 6 1 292.71 304.70 21.00 o 8 6 1 1931.53 1828.40 44.59 o 9 6 1 9.30 38.34 9.99 o 10 6 1 43.34 42.08 11.24 o 11 6 1 57.58 68.87 14.81 o -12 7 1 146.42 145.86 29.82 o -11 7 1 1582.55 1556.95 53.04 o -10 7 1 24.51 24.91 9.31 o -9 7 1 149.56 131.79 17.05 o -8 7 1 36.11 28.32 8.64 o -7 7 1 0.35 14.54 10.65 o -6 7 1 2713.26 2715.36 51.13 o -5 7 1 63.36 63.60 8.82 o -4 7 1 888.19 894.77 23.19 o -3 7 1 1357.95 1363.16 27.74 o -2 7 1 946.33 821.28 20.73 o -1 7 1 16640.39 17492.00 131.64 o 0 7 1 187.78 292.37 15.56 o 1 7 1 313.57 369.51 14.96 o 2 7 1 8358.75 8547.54 79.37 o 3 7 1 2082.03 2098.05 34.86 o 4 7 1 5463.91 5320.91 61.96 o 5 7 1 9.58 21.63 5.73 o 6 7 1 479.72 458.02 21.66 o 7 7 1 1093.14 986.48 31.87 o 8 7 1 257.49 306.04 25.83 o 9 7 1 183.18 187.14 26.19 o 10 7 1 276.97 263.66 30.40 o 11 7 1 369.76 309.19 34.93 o -11 8 1 2.89 42.18 11.13 o -10 8 1 373.98 375.74 36.47 o -9 8 1 456.75 459.23 28.26 o -8 8 1 214.63 213.42 19.31 o -7 8 1 236.30 217.06 18.96 o -6 8 1 742.89 630.27 25.00 o -5 8 1 3422.83 3474.16 70.61 o -4 8 1 184.24 172.27 13.65 o -3 8 1 3929.50 4122.10 53.68 o -2 8 1 10147.55 10015.38 91.61 o -1 8 1 325.88 348.77 14.88 o 0 8 1 3551.79 3750.24 47.93 o 1 8 1 614.62 565.48 19.90 o 2 8 1 298.73 286.82 17.18 o 3 8 1 9.31 18.07 5.90 o 4 8 1 2287.43 2046.82 44.92 o 5 8 1 1900.16 1735.14 35.13 o 6 8 1 3306.39 3044.92 65.71 o 7 8 1 530.11 594.53 30.42 o 8 8 1 205.03 188.37 21.23 o 9 8 1 378.11 335.44 34.23 o 10 8 1 413.86 456.82 72.03 o 11 8 1 133.47 169.92 23.72 o -11 9 1 62.76 41.71 12.65 o -10 9 1 147.80 139.57 28.78 o -9 9 1 43.51 73.82 14.87 o -8 9 1 1704.28 1671.35 51.31 o -7 9 1 17.12 34.06 8.39 o -6 9 1 2.85 19.00 7.19 o -5 9 1 25.94 26.68 6.54 o -4 9 1 2928.44 2739.70 48.90 o -3 9 1 1795.33 1735.35 34.72 o -2 9 1 929.89 1086.63 26.42 o -1 9 1 261.94 286.67 15.14 o 0 9 1 39.30 71.12 9.27 o 1 9 1 5157.96 5183.90 61.36 o 2 9 1 602.11 650.37 20.69 o 3 9 1 41.66 66.07 9.41 o 4 9 1 993.06 962.75 35.15 o 5 9 1 303.44 326.27 20.52 o 6 9 1 3042.18 3063.73 89.77 o 7 9 1 585.37 588.66 31.30 o 8 9 1 1.18 3.54 7.85 o 9 9 1 0.20 8.48 13.42 o 10 9 1 12.05 29.29 18.02 o -10 10 1 0.33 22.22 20.04 o -9 10 1 18.57 39.93 12.10 o -8 10 1 119.75 202.82 22.12 o -7 10 1 1481.72 1427.66 48.45 o -6 10 1 1.06 0.58 8.04 o -5 10 1 173.57 182.13 15.02 o -4 10 1 2462.73 2297.06 63.05 o -3 10 1 488.44 486.48 19.66 o -2 10 1 1325.87 1295.54 34.41 o -1 10 1 1081.88 1059.96 27.34 o 0 10 1 1016.06 972.24 25.62 o 1 10 1 1476.83 1470.85 32.73 o 2 10 1 291.01 311.99 20.01 o 3 10 1 2474.34 2343.59 52.06 o 4 10 1 110.87 118.72 14.86 o 5 10 1 228.55 223.18 19.37 o 6 10 1 868.35 919.94 37.59 o 7 10 1 36.52 52.02 11.97 o 8 10 1 46.46 57.22 11.98 o 9 10 1 2.45 12.47 9.53 o 10 10 1 1.93 19.63 11.32 o -9 11 1 77.41 116.76 18.99 o -8 11 1 41.35 44.79 14.28 o -7 11 1 26.46 24.85 9.34 o -6 11 1 403.96 442.63 28.40 o -5 11 1 98.69 86.91 12.07 o -4 11 1 779.44 762.15 27.82 o -3 11 1 334.37 376.70 18.90 o -2 11 1 44.76 42.77 8.33 o -1 11 1 686.90 620.32 22.01 o 0 11 1 1112.86 1043.09 36.60 o 1 11 1 126.39 148.11 15.30 o 2 11 1 647.32 597.97 24.42 o 3 11 1 2841.43 2706.05 54.17 o 4 11 1 417.15 356.84 23.62 o 5 11 1 35.55 41.97 10.77 o 6 11 1 1.33 -7.30 8.82 o 7 11 1 111.05 127.16 18.06 o 8 11 1 1.00 3.26 14.08 o 9 11 1 1.32 9.32 17.61 o -9 12 1 64.28 91.76 28.16 o -8 12 1 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