#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227033.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_2227033_Fobs loop_ _publ_author_name 'B\'elomb\'e, Michel M.' 'Nenwa, Justin' 'Ngoun\'e, Jean' '\'Alvarez, Eleuterio' 'Galindo, Agust\'in' _publ_section_title ; {[Na1(\m-H~2~O)Na2]~2~[(C~2~O~4~)~2~Cr(\m-OH)~2~Cr(C~2~O~4~)~2~]·H~2~O}~n~, a novel hydrated form ; _journal_coeditor_code PB2030 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m990 _journal_page_last m991 _journal_volume 66 _journal_year 2010 _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 102.503 _cell_angle_gamma 90.000 _cell_length_a 9.4776 _cell_length_b 8.6030 _cell_length_c 12.5353 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file pb2030Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ea00109x in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.09 _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 12994.57 13936.58 135.85 o 2 0 0 2038.56 2308.71 18.12 o 3 0 0 52.03 84.30 3.68 o 4 0 0 3554.88 3214.27 27.07 o 5 0 0 3396.02 3436.91 29.35 o 6 0 0 800.14 808.58 10.81 o 7 0 0 1253.74 1301.87 21.15 o 8 0 0 2979.96 3038.29 43.72 o 9 0 0 110.67 93.10 10.13 o 10 0 0 338.17 314.44 14.83 o 11 0 0 373.08 393.79 20.86 o 2 1 0 137.48 158.41 2.63 o 3 1 0 901.94 1026.35 7.88 o 4 1 0 97.27 105.66 3.52 o 5 1 0 4626.51 4669.09 29.93 o 6 1 0 665.65 701.61 7.87 o 7 1 0 522.25 526.02 7.83 o 8 1 0 152.19 119.24 6.36 o 9 1 0 15.58 -6.09 6.48 o 10 1 0 26.04 -8.81 9.93 o 11 1 0 145.94 110.04 11.92 o 0 2 0 3503.05 2819.78 38.49 o 1 2 0 3596.69 3201.46 44.88 o 2 2 0 2854.26 2810.40 35.92 o 3 2 0 41.79 49.64 2.73 o 4 2 0 1895.60 1916.33 26.11 o 5 2 0 1475.02 1467.37 25.09 o 6 2 0 431.64 358.70 7.06 o 7 2 0 10.28 -4.85 4.85 o 8 2 0 117.03 111.07 6.81 o 9 2 0 4.58 -4.13 7.22 o 10 2 0 553.04 533.39 20.41 o 11 2 0 2.84 -16.94 16.94 o 1 3 0 92.09 105.65 2.98 o 2 3 0 15006.77 14208.86 257.45 o 3 3 0 5714.34 5480.93 135.29 o 4 3 0 2824.34 2742.68 50.90 o 5 3 0 34.61 15.86 3.87 o 6 3 0 24.73 16.45 4.20 o 7 3 0 112.84 128.37 5.62 o 8 3 0 32.98 28.73 6.06 o 9 3 0 579.01 576.12 19.36 o 10 3 0 536.92 507.55 17.40 o 11 3 0 202.94 164.19 13.69 o 0 4 0 215.66 187.09 5.42 o 1 4 0 492.55 419.66 6.27 o 2 4 0 179.12 183.43 4.71 o 3 4 0 1489.63 1493.47 25.63 o 4 4 0 557.04 457.85 8.84 o 5 4 0 216.11 202.29 7.52 o 6 4 0 28.74 19.83 4.84 o 7 4 0 20.95 7.26 5.63 o 8 4 0 0.06 -5.71 5.71 o 9 4 0 28.70 15.87 7.09 o 10 4 0 1.13 -9.51 9.51 o 1 5 0 4950.87 4259.47 79.68 o 2 5 0 5493.09 5259.20 127.90 o 3 5 0 7314.20 7817.93 80.33 o 4 5 0 805.07 779.32 25.32 o 5 5 0 570.87 559.67 25.12 o 6 5 0 32.25 8.64 4.38 o 7 5 0 156.88 148.89 13.01 o 8 5 0 665.36 720.11 37.44 o 9 5 0 21.40 17.60 9.56 o 10 5 0 4.54 -11.14 11.14 o 0 6 0 571.36 519.71 33.76 o 1 6 0 21.50 18.25 5.96 o 2 6 0 134.50 156.36 5.43 o 3 6 0 0.24 -2.92 6.60 o 4 6 0 440.65 440.16 13.63 o 5 6 0 542.39 513.44 24.30 o 6 6 0 997.05 1013.77 49.81 o 7 6 0 2.90 -8.12 8.12 o 8 6 0 43.85 39.26 8.99 o 9 6 0 232.12 223.55 15.68 o 1 7 0 3.29 8.88 4.41 o 2 7 0 6.87 -5.84 5.84 o 3 7 0 237.70 219.79 8.82 o 4 7 0 199.08 199.93 9.77 o 5 7 0 23.21 -9.59 9.59 o 6 7 0 12.41 8.28 7.65 o 7 7 0 376.77 425.55 29.65 o 8 7 0 34.56 24.36 9.80 o 0 8 0 1033.71 926.06 38.06 o 1 8 0 490.05 443.55 15.84 o 2 8 0 13.74 -6.28 8.49 o 3 8 0 131.82 162.87 8.80 o 4 8 0 289.87 365.55 11.48 o 5 8 0 603.09 802.72 16.18 o 6 8 0 302.31 388.68 13.93 o 7 8 0 22.67 0.08 7.85 o 1 9 0 9.34 -2.41 14.09 o 2 9 0 1.07 2.12 7.43 o 3 9 0 43.78 35.57 10.19 o 4 9 0 1.46 -5.60 8.76 o 5 9 0 79.43 169.05 12.84 o 6 9 0 40.42 48.20 9.11 o 0 10 0 556.65 518.87 78.99 o 1 10 0 166.54 162.60 19.07 o 2 10 0 1.79 -12.24 12.24 o 3 10 0 42.31 87.85 14.19 o 4 10 0 14.92 24.37 16.59 o -11 1 1 533.18 528.48 15.56 o -10 1 1 226.27 189.82 9.95 o -9 1 1 242.10 218.87 8.64 o -8 1 1 1327.50 1361.26 12.97 o -7 1 1 0.92 -6.39 6.39 o -6 1 1 808.58 798.64 7.54 o -5 1 1 273.04 255.16 4.38 o -4 1 1 904.14 853.45 7.06 o -3 1 1 4862.34 5036.81 36.32 o -2 1 1 338.35 351.37 4.76 o 0 1 1 13386.52 12958.44 159.80 o 1 1 1 3474.85 3428.90 24.22 o 2 1 1 1221.86 1349.87 10.36 o 3 1 1 3439.52 3450.18 43.17 o 4 1 1 141.88 195.99 3.95 o 5 1 1 8429.24 8673.13 94.60 o 6 1 1 908.20 968.03 14.46 o 7 1 1 415.30 439.44 7.43 o 8 1 1 652.40 644.12 9.86 o 9 1 1 631.75 622.18 10.36 o 10 1 1 806.02 762.78 16.05 o 11 1 1 358.18 361.57 14.17 o -11 2 1 241.00 228.43 24.65 o -10 2 1 682.41 669.67 14.25 o -9 2 1 5.99 -6.72 6.72 o -8 2 1 1184.30 1192.56 11.87 o -7 2 1 1365.77 1413.65 16.81 o -6 2 1 890.36 813.50 12.73 o -5 2 1 5537.52 5845.57 85.28 o -4 2 1 98.13 123.35 3.21 o -3 2 1 88.48 99.46 2.88 o -2 2 1 13619.93 13080.48 66.59 o -1 2 1 22930.45 20259.88 251.84 o 1 2 1 217.19 206.91 4.19 o 2 2 1 120.21 88.34 3.91 o 3 2 1 15808.65 15991.51 176.93 o 4 2 1 51.91 102.32 4.29 o 5 2 1 231.95 252.44 8.71 o 6 2 1 18.73 40.19 4.31 o 7 2 1 736.71 752.42 8.94 o 8 2 1 479.39 506.25 9.03 o 9 2 1 60.30 51.19 8.17 o 10 2 1 0.44 -8.61 8.61 o 11 2 1 448.34 446.82 19.91 o -11 3 1 82.72 37.21 10.22 o -10 3 1 193.55 165.45 20.63 o -9 3 1 556.44 554.24 10.20 o -8 3 1 1.74 -5.48 5.48 o -7 3 1 217.11 216.02 6.13 o -6 3 1 1.98 -4.42 4.42 o -5 3 1 4822.03 4749.35 77.23 o -4 3 1 3751.19 3713.25 40.29 o -3 3 1 9470.62 9211.60 85.09 o -2 3 1 14025.21 13404.77 165.92 o -1 3 1 2938.21 2935.14 19.59 o 0 3 1 2406.22 2039.10 22.74 o 1 3 1 1465.65 1305.54 13.15 o 2 3 1 7807.36 7881.71 71.24 o 3 3 1 4597.07 4486.80 187.71 o 4 3 1 773.18 705.35 14.71 o 5 3 1 14.73 23.05 3.31 o 6 3 1 83.84 92.11 4.87 o 7 3 1 554.31 537.04 9.16 o 8 3 1 1492.36 1491.56 33.54 o 9 3 1 9.16 3.99 7.75 o 10 3 1 155.10 139.54 16.42 o -10 4 1 30.69 7.61 8.54 o -9 4 1 170.74 139.03 8.83 o -8 4 1 211.47 175.22 7.16 o -7 4 1 720.63 665.18 25.88 o -6 4 1 203.46 193.34 6.55 o -5 4 1 1212.91 1092.92 33.93 o -4 4 1 126.25 141.78 6.26 o -3 4 1 4720.09 4498.30 65.36 o -2 4 1 673.62 513.94 9.63 o -1 4 1 79.44 80.49 5.85 o 0 4 1 1807.85 1439.82 11.61 o 1 4 1 238.96 207.13 4.45 o 2 4 1 297.01 264.52 5.04 o 3 4 1 3396.25 3552.21 36.62 o 4 4 1 1550.22 1339.13 41.69 o 5 4 1 596.27 561.26 18.35 o 6 4 1 16.04 15.13 4.86 o 7 4 1 208.34 241.16 12.15 o 8 4 1 2353.16 2516.25 66.88 o 9 4 1 857.90 882.67 25.95 o 10 4 1 57.54 15.21 12.19 o -10 5 1 105.99 41.94 16.64 o -9 5 1 397.74 428.08 21.49 o -8 5 1 0.17 -6.11 6.11 o -7 5 1 535.05 470.15 30.22 o -6 5 1 85.32 23.62 9.76 o -5 5 1 393.15 361.23 9.40 o -4 5 1 4.91 -3.55 3.55 o -3 5 1 780.08 703.95 20.23 o -2 5 1 674.44 618.35 17.29 o -1 5 1 1042.24 941.92 24.21 o 0 5 1 230.60 127.14 5.81 o 1 5 1 1654.50 1489.72 13.26 o 2 5 1 76.06 43.96 4.31 o 3 5 1 241.48 215.09 8.30 o 4 5 1 139.18 163.57 8.96 o 5 5 1 386.75 371.05 24.38 o 6 5 1 118.23 113.38 6.54 o 7 5 1 71.87 60.88 7.09 o 8 5 1 136.46 134.14 12.63 o 9 5 1 32.53 13.76 10.86 o 10 5 1 0.18 -19.24 19.24 o -9 6 1 150.18 124.12 10.28 o -8 6 1 158.91 175.46 11.85 o -7 6 1 1648.15 1790.03 76.48 o -6 6 1 146.51 143.48 8.55 o -5 6 1 1231.95 1281.33 40.10 o -4 6 1 36.66 28.11 4.48 o -3 6 1 75.27 82.91 13.18 o -2 6 1 1131.19 950.40 21.51 o -1 6 1 700.08 494.51 26.54 o 0 6 1 3074.47 2879.39 23.59 o 1 6 1 21.96 13.55 4.07 o 2 6 1 3.81 5.84 4.46 o 3 6 1 45.67 41.60 7.31 o 4 6 1 17.71 17.12 7.92 o 5 6 1 211.70 223.90 10.73 o 6 6 1 186.92 160.40 19.89 o 7 6 1 649.15 718.87 36.12 o 8 6 1 448.10 517.16 35.61 o 9 6 1 72.44 52.40 9.67 o -8 7 1 344.40 362.91 22.43 o -7 7 1 219.96 268.87 22.10 o -6 7 1 375.07 380.81 24.20 o -5 7 1 2174.83 2441.26 75.41 o -4 7 1 308.51 320.54 11.09 o -3 7 1 566.46 584.10 11.29 o -2 7 1 953.04 821.25 24.47 o -1 7 1 551.84 405.67 17.51 o 0 7 1 1094.72 961.44 10.41 o 1 7 1 1379.73 1373.17 20.10 o 2 7 1 28.36 31.59 6.35 o 3 7 1 47.15 45.62 7.93 o 4 7 1 14.04 14.99 8.43 o 5 7 1 49.97 60.56 10.05 o 6 7 1 631.66 769.54 16.89 o 7 7 1 32.93 16.17 8.19 o 8 7 1 37.64 19.17 8.76 o -7 8 1 4.24 -9.42 9.42 o -6 8 1 221.53 240.08 15.17 o -5 8 1 145.41 177.83 13.89 o -4 8 1 102.49 115.28 10.49 o -3 8 1 13.51 13.00 7.25 o -2 8 1 574.46 554.82 31.42 o -1 8 1 327.65 275.65 17.74 o 0 8 1 36.92 20.31 7.00 o 1 8 1 195.44 190.84 9.60 o 2 8 1 5.40 -7.79 7.79 o 3 8 1 161.45 158.13 9.33 o 4 8 1 108.04 129.42 10.53 o 5 8 1 130.01 157.58 11.58 o 6 8 1 175.94 183.32 20.76 o 7 8 1 4.72 -4.53 8.40 o -6 9 1 191.50 236.27 22.57 o -5 9 1 233.20 330.20 14.20 o -4 9 1 389.70 500.04 30.17 o -3 9 1 209.01 249.78 11.01 o -2 9 1 52.28 47.80 17.75 o -1 9 1 0.28 -12.63 13.72 o 0 9 1 129.94 111.62 9.55 o 1 9 1 7.31 2.47 5.93 o 2 9 1 100.04 91.11 8.07 o 3 9 1 65.55 60.27 9.09 o 4 9 1 17.17 10.86 9.30 o 5 9 1 474.56 672.93 16.07 o 6 9 1 91.65 106.47 19.81 o -4 10 1 13.97 15.37 15.47 o -3 10 1 277.00 384.17 33.95 o -2 10 1 121.51 143.54 30.77 o -1 10 1 97.84 100.50 17.61 o 0 10 1 0.10 -4.20 9.42 o 1 10 1 7.02 13.35 10.52 o 2 10 1 111.58 126.10 15.36 o 3 10 1 201.42 268.97 16.86 o 4 10 1 0.26 -17.52 22.98 o -11 0 2 113.62 113.77 16.55 o -10 0 2 24.40 6.47 11.19 o -9 0 2 3215.14 3337.03 38.96 o -8 0 2 6621.68 7160.68 96.20 o -7 0 2 6238.08 6321.08 52.66 o -6 0 2 200.45 198.65 6.89 o -5 0 2 845.25 945.80 10.90 o -4 0 2 17.17 9.33 3.68 o -2 0 2 4729.46 5606.51 34.59 o -1 0 2 159.72 118.62 2.90 o 0 0 2 6254.60 7309.19 57.82 o 1 0 2 504.84 581.75 5.31 o 2 0 2 10180.46 10611.35 82.51 o 3 0 2 6426.98 6802.99 65.59 o 4 0 2 1247.23 1273.05 15.65 o 5 0 2 10059.37 10754.19 92.69 o 6 0 2 5626.59 6002.73 60.57 o 7 0 2 264.84 284.42 10.32 o 8 0 2 261.56 288.41 11.06 o 9 0 2 61.85 60.47 9.48 o 10 0 2 963.74 1022.74 22.12 o 11 0 2 39.73 39.67 17.49 o -11 1 2 6.75 -9.79 10.54 o -10 1 2 33.47 10.74 8.22 o -9 1 2 0.45 -8.12 8.12 o -8 1 2 511.08 491.91 16.13 o -7 1 2 145.65 135.91 9.11 o -6 1 2 3.09 0.29 3.54 o -5 1 2 306.20 261.97 4.42 o -4 1 2 132.14 147.65 3.54 o -3 1 2 2681.31 3058.57 16.65 o -2 1 2 786.95 819.11 5.42 o -1 1 2 3589.60 3836.96 27.37 o 0 1 2 1.76 2.65 1.26 o 1 1 2 43.81 56.66 1.97 o 2 1 2 288.13 301.01 3.21 o 3 1 2 1968.39 1927.08 13.08 o 4 1 2 1364.22 1432.45 17.02 o 5 1 2 1027.47 1160.42 9.87 o 6 1 2 3892.30 4094.09 28.70 o 7 1 2 3.45 5.74 4.93 o 8 1 2 1791.62 1789.92 17.00 o 9 1 2 1.69 -9.06 9.06 o 10 1 2 243.34 269.97 10.42 o 11 1 2 98.78 74.91 12.17 o -11 2 2 145.80 90.60 9.91 o -10 2 2 207.69 162.64 9.91 o -9 2 2 432.47 351.96 9.25 o -8 2 2 370.30 351.24 7.74 o -7 2 2 11.88 -4.99 4.99 o -6 2 2 195.19 190.45 5.36 o -5 2 2 11.38 -3.47 3.47 o -4 2 2 517.89 445.67 5.99 o -3 2 2 9.82 20.19 2.31 o -2 2 2 3140.72 2770.14 18.54 o -1 2 2 484.23 436.80 8.40 o 0 2 2 248.52 206.27 3.70 o 1 2 2 137.29 112.13 2.80 o 2 2 2 2662.32 2397.40 24.48 o 3 2 2 4181.89 4277.25 32.90 o 4 2 2 179.56 161.92 4.46 o 5 2 2 821.81 782.33 18.20 o 6 2 2 4204.50 4317.32 52.91 o 7 2 2 1163.04 1189.12 11.44 o 8 2 2 191.83 183.05 8.90 o 9 2 2 8.58 -3.17 8.19 o 10 2 2 926.59 931.61 15.19 o -11 3 2 1060.80 1044.50 31.47 o -10 3 2 1370.64 1352.33 27.11 o -9 3 2 15.82 -5.14 6.42 o -8 3 2 0.29 -5.84 5.84 o -7 3 2 246.99 232.18 7.05 o -6 3 2 340.49 282.17 11.03 o -5 3 2 4982.94 5242.93 37.29 o -4 3 2 213.89 178.43 3.99 o -3 3 2 217.58 187.51 3.11 o -2 3 2 3593.05 3147.95 18.14 o -1 3 2 3174.82 3286.05 22.09 o 0 3 2 2882.38 2514.19 24.35 o 1 3 2 273.19 237.50 4.51 o 2 3 2 939.82 926.77 12.29 o 3 3 2 11320.54 11096.08 306.43 o 4 3 2 3606.25 3464.79 77.16 o 5 3 2 81.78 90.49 3.87 o 6 3 2 3.38 7.39 4.41 o 7 3 2 31.95 14.72 5.15 o 8 3 2 1747.60 1727.40 32.78 o 9 3 2 1065.08 1068.99 15.44 o 10 3 2 96.26 86.90 9.51 o -10 4 2 126.16 85.66 11.87 o -9 4 2 2.29 -6.25 6.25 o -8 4 2 149.93 144.77 7.95 o -7 4 2 291.71 252.58 7.37 o -6 4 2 337.98 287.95 8.36 o -5 4 2 0.04 -4.42 4.42 o -4 4 2 82.30 98.72 3.65 o -3 4 2 884.56 793.96 10.13 o -2 4 2 1172.73 1035.48 12.69 o -1 4 2 1439.16 1240.90 11.35 o 0 4 2 865.21 749.38 7.60 o 1 4 2 1036.84 947.38 8.78 o 2 4 2 22.60 12.07 5.24 o 3 4 2 170.63 165.12 7.24 o 4 4 2 234.10 259.55 9.09 o 5 4 2 74.31 95.68 4.95 o 6 4 2 409.92 404.29 16.36 o 7 4 2 1573.86 1568.84 45.30 o 8 4 2 234.32 219.24 8.32 o 9 4 2 7.29 -10.63 10.63 o 10 4 2 43.86 14.38 11.80 o -10 5 2 1013.80 1088.38 71.63 o -9 5 2 300.61 326.59 13.69 o -8 5 2 103.33 98.85 9.28 o -7 5 2 1413.00 1509.37 42.87 o -6 5 2 2301.64 2415.38 72.11 o -5 5 2 460.71 436.54 10.26 o -4 5 2 1095.12 1045.45 20.36 o -3 5 2 76.64 100.63 3.15 o -2 5 2 981.68 801.23 12.35 o -1 5 2 301.15 165.02 8.82 o 0 5 2 2347.92 2009.56 16.22 o 1 5 2 31.91 30.82 4.00 o 2 5 2 3030.39 2778.67 32.89 o 3 5 2 836.77 805.93 13.12 o 4 5 2 87.45 98.87 8.52 o 5 5 2 365.40 344.77 21.76 o 6 5 2 1467.23 1610.73 65.74 o 7 5 2 597.39 657.04 22.10 o 8 5 2 778.59 770.90 46.06 o 9 5 2 271.54 225.93 29.73 o -9 6 2 72.05 53.67 12.93 o -8 6 2 130.35 122.57 11.81 o -7 6 2 24.90 33.18 8.06 o -6 6 2 64.01 69.93 5.92 o -5 6 2 598.18 604.73 8.73 o -4 6 2 194.78 179.79 5.62 o -3 6 2 174.03 166.59 8.37 o -2 6 2 1382.32 1140.62 8.88 o -1 6 2 39.92 -11.40 12.00 o 0 6 2 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