#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:31:14 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181246 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232489.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_2232489_Fobs
loop_
_publ_author_name
'Jin, Xiaofei'
'Wang, Zuoxiang'
'Cao, Shouping'
_publ_section_title
;
 Dichloridobis[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]chromium(III)
 chloride
;
_journal_coeditor_code           WM2515
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1492
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   20.8852
_cell_length_b                   20.8852
_cell_length_c                   37.6200
_exptl_crystal_F_000             6390.00
_reflns_d_resolution_high        0.8401
_cod_data_source_file            wm2515Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 29 in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            880.29
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 2 0 301013.41 196007.77 2479.51 o
0 3 0 219153.77 243393.58 2449.26 o
-2 4 0 230936.45 210115.86 2709.69 o
-1 5 0 10612.85 9386.68 144.02 o
0 6 0 12875.77 16725.70 291.52 o
-2 7 0 6773.78 7419.66 147.89 o
-4 8 0 80446.47 87610.24 1173.08 o
-1 8 0 12480.89 14318.95 204.11 o
-3 9 0 144395.34 139710.47 1101.23 o
0 9 0 1132.20 1074.59 132.21 o
-5 10 0 11273.60 9558.75 348.78 o
-2 10 0 19198.25 24418.31 293.07 o
-4 11 0 25.28 204.01 61.61 o
-1 11 0 11298.63 9146.59 202.29 o
-6 12 0 165201.28 150655.08 1724.06 o
-3 12 0 101117.25 105447.72 911.38 o
0 12 0 357.99 181.10 89.51 o
-5 13 0 12440.06 12987.55 234.57 o
-2 13 0 2511.86 2713.90 137.56 o
-7 14 0 6172.26 7146.90 287.51 o
-4 14 0 47407.59 48556.97 513.64 o
-1 14 0 6851.95 7251.55 221.00 o
-6 15 0 60436.01 60595.56 594.93 o
-3 15 0 21681.70 22886.91 340.15 o
0 15 0 2294.82 2211.30 320.04 o
-8 16 0 13220.25 12483.23 369.95 o
-5 16 0 8567.26 8827.40 269.61 o
-2 16 0 733.28 599.21 113.82 o
-7 17 0 186.40 158.99 93.80 o
-4 17 0 2766.41 2859.74 189.98 o
-1 17 0 2564.28 2975.97 227.58 o
-9 18 0 8961.63 10094.29 551.59 o
-6 18 0 14692.80 16007.69 382.61 o
-3 18 0 10502.44 11348.91 447.62 o
0 18 0 22870.13 22410.33 984.53 o
-8 19 0 6135.56 5361.67 429.10 o
-5 19 0 954.18 693.14 164.05 o
-2 19 0 2284.45 2383.70 215.30 o
-10 20 0 882.71 875.78 295.44 o
-7 20 0 2288.26 2345.34 236.88 o
-4 20 0 3032.62 2659.84 218.95 o
-1 20 0 54.43 90.96 166.79 o
-9 21 0 11707.26 11828.99 496.49 o
-6 21 0 35.47 5.26 155.86 o
-3 21 0 6.33 281.88 186.58 o
0 21 0 4.35 93.75 461.62 o
-11 22 0 18.11 0.43 352.22 o
-8 22 0 1208.44 726.78 220.66 o
-5 22 0 199.96 213.04 187.97 o
-2 22 0 1786.43 1966.12 286.62 o
-10 23 0 2553.09 2306.86 282.80 o
-7 23 0 109.27 287.66 206.83 o
-4 23 0 1960.35 2069.96 282.95 o
-12 24 0 2571.09 2969.39 440.44 o
-9 24 0 2014.54 1583.32 258.15 o
-2 3 1 30151.29 27885.28 236.11 o
-1 4 1 17656.51 15428.23 223.45 o
-3 5 1 216184.88 205419.09 1540.66 o
-5 6 1 46143.57 48666.80 415.50 o
-2 6 1 71491.01 72776.56 610.67 o
-4 7 1 17306.13 14769.61 206.69 o
-1 7 1 2872.18 3794.35 107.78 o
-6 8 1 13367.80 12977.41 178.57 o
-3 8 1 48328.69 51297.48 469.22 o
-8 9 1 188.72 44.45 47.15 o
-5 9 1 4322.21 5071.53 161.27 o
-2 9 1 10308.96 10440.26 180.20 o
-7 10 1 7326.89 6444.02 178.96 o
-4 10 1 3326.98 3581.43 125.74 o
-1 10 1 53219.08 54210.61 557.34 o
-9 11 1 57562.64 61190.32 566.84 o
-6 11 1 30157.10 32937.15 467.18 o
-3 11 1 123051.86 129186.77 1093.68 o
-11 12 1 1869.02 2129.18 115.50 o
-8 12 1 12885.29 12947.64 251.30 o
-5 12 1 74595.54 73232.20 738.34 o
-2 12 1 42500.84 41862.89 446.59 o
-10 13 1 6230.41 6707.27 188.80 o
-7 13 1 3958.56 4763.98 153.28 o
-4 13 1 29309.42 29792.03 360.19 o
-1 13 1 5114.53 4727.80 171.98 o
-12 14 1 19214.00 20193.31 300.23 o
-9 14 1 76944.37 78205.38 877.30 o
-6 14 1 1208.45 1468.55 110.00 o
-3 14 1 2747.71 2633.94 139.52 o
-14 15 1 6563.07 6147.96 240.54 o
-11 15 1 11559.17 10723.12 250.82 o
-8 15 1 35160.58 35876.22 500.03 o
-5 15 1 7820.55 7685.19 218.67 o
-2 15 1 6008.13 5680.26 200.98 o
-13 16 1 9397.10 9262.89 297.01 o
-10 16 1 1786.53 1363.65 121.51 o
-7 16 1 21008.17 21491.52 352.29 o
-4 16 1 2585.66 2211.68 156.49 o
-1 16 1 311.35 111.28 104.71 o
-15 17 1 9037.91 8683.58 319.82 o
-12 17 1 1609.02 1087.08 137.10 o
-9 17 1 2627.47 2465.69 152.43 o
-6 17 1 124.07 384.70 106.37 o
-3 17 1 450.28 381.06 125.37 o
-17 18 1 8.99 0.00 135.99 o
-14 18 1 2728.27 3070.52 199.66 o
-11 18 1 28134.91 29623.39 508.96 o
-8 18 1 7875.73 6820.85 288.65 o
-5 18 1 94.47 33.00 110.10 o
-2 18 1 12381.86 13205.59 380.89 o
-16 19 1 1.37 0.00 117.91 o
-13 19 1 8234.02 7987.69 333.52 o
-10 19 1 767.80 634.27 132.59 o
-7 19 1 617.17 483.00 153.99 o
-4 19 1 5890.43 7062.67 320.87 o
-1 19 1 14551.05 14226.25 460.64 o
-18 20 1 3055.14 3023.57 260.76 o
-15 20 1 35.77 10.06 129.33 o
-12 20 1 78.20 0.00 142.31 o
-9 20 1 669.57 435.37 161.50 o
-6 20 1 1821.27 1684.15 210.57 o
-3 20 1 1568.53 1472.96 212.61 o
-20 21 1 4094.53 4317.19 334.22 o
-17 21 1 1420.43 1695.25 238.98 o
-14 21 1 4501.13 4592.40 297.19 o
-11 21 1 2353.20 2079.91 253.90 o
-8 21 1 8.48 79.16 160.75 o
-5 21 1 3598.61 4035.74 323.73 o
-2 21 1 5781.88 6373.74 405.74 o
-19 22 1 249.89 575.58 209.86 o
-16 22 1 2302.52 2596.54 268.90 o
-13 22 1 3.44 0.00 169.64 o
-10 22 1 619.21 424.60 203.40 o
-7 22 1 5163.47 5533.48 328.85 o
-4 22 1 7182.26 8344.20 429.62 o
-1 22 1 1509.23 2077.67 290.92 o
-18 23 1 14.05 0.00 185.83 o
-15 23 1 4680.55 4668.88 357.73 o
-12 23 1 3306.91 3114.30 302.27 o
-9 23 1 16.22 3.83 189.21 o
-6 23 1 252.10 46.86 181.90 o
-17 24 1 153.72 72.47 231.86 o
-14 24 1 2760.79 2910.34 312.74 o
-11 24 1 2342.01 2665.05 299.78 o
-8 24 1 7023.69 7036.68 430.14 o
-3 4 2 6980.18 7696.23 109.31 o
0 4 2 29726.58 25125.10 596.99 o
-5 5 2 60866.67 52758.91 596.19 o
-2 5 2 5976.96 6633.75 106.39 o
-4 6 2 6902.00 9427.18 143.19 o
-1 6 2 503466.34 514710.13 4050.04 o
-6 7 2 34220.51 32610.45 319.41 o
-3 7 2 13839.76 19540.42 228.36 o
0 7 2 2972.65 2699.15 135.44 o
-8 8 2 65910.70 68644.38 806.47 o
-5 8 2 68708.09 69739.72 597.74 o
-2 8 2 8125.95 9213.61 188.80 o
-7 9 2 8.58 79.50 47.99 o
-4 9 2 22229.12 25162.63 290.99 o
-1 9 2 45995.94 51084.08 459.08 o
-9 10 2 29761.57 27484.92 319.86 o
-6 10 2 56.20 35.69 48.38 o
-3 10 2 109175.54 110846.60 913.04 o
0 10 2 52473.13 47974.43 689.35 o
-11 11 2 13036.48 13233.72 314.71 o
-8 11 2 4419.73 4910.99 142.80 o
-5 11 2 18323.74 18556.75 259.56 o
-2 11 2 6427.04 7671.22 182.90 o
-10 12 2 3105.75 2349.09 119.86 o
-7 12 2 671.25 545.14 78.10 o
-4 12 2 17029.94 18447.51 265.64 o
-1 12 2 513.61 301.47 74.98 o
-12 13 2 19502.38 17334.03 270.19 o
-9 13 2 138644.97 139777.28 1096.37 o
-6 13 2 26274.31 25949.19 332.47 o
-3 13 2 4154.99 4280.80 146.10 o
0 13 2 6483.38 5941.74 305.42 o
-14 14 2 1768.31 1595.50 199.94 o
-11 14 2 10745.82 11328.28 239.43 o
-8 14 2 429.63 293.52 71.88 o
-5 14 2 10416.47 11266.87 271.53 o
-2 14 2 71.91 139.91 87.00 o
-13 15 2 4557.48 4779.18 207.04 o
-10 15 2 1876.42 2056.09 133.25 o
-7 15 2 1940.70 2051.70 142.17 o
-4 15 2 8782.69 8960.42 246.56 o
-1 15 2 22797.84 23480.35 426.01 o
-15 16 2 1276.06 1272.61 144.20 o
-12 16 2 1266.54 1061.30 119.03 o
-9 16 2 1049.38 975.54 109.24 o
-6 16 2 522.50 713.25 108.20 o
-3 16 2 168.08 123.14 89.43 o
0 16 2 11475.29 9644.70 613.59 o
-17 17 2 8564.03 8731.47 473.21 o
-14 17 2 40.80 0.00 99.10 o
-11 17 2 10.39 0.00 98.78 o
-8 17 2 4091.91 4127.91 194.49 o
-5 17 2 1319.20 1635.57 142.33 o
-2 17 2 1448.60 1399.00 168.32 o
-16 18 2 2119.27 1909.08 179.61 o
-13 18 2 1559.72 1046.48 160.59 o
-10 18 2 22364.79 20723.89 408.40 o
-7 18 2 189.24 0.00 98.60 o
-4 18 2 239.10 229.89 126.37 o
-1 18 2 63.03 0.00 111.53 o
-18 19 2 4044.87 4353.90 263.48 o
-15 19 2 638.21 589.68 136.73 o
-12 19 2 1901.42 2149.02 197.42 o
-9 19 2 1090.97 1022.22 151.17 o
-6 19 2 31228.77 30502.26 568.59 o
-3 19 2 11328.38 11708.12 431.74 o
0 19 2 4017.74 4696.59 510.90 o
-20 20 2 9238.48 9340.73 876.07 o
-17 20 2 6244.50 6033.02 334.85 o
-14 20 2 7152.96 7564.24 354.16 o
-11 20 2 2789.90 2013.71 282.46 o
-8 20 2 35.44 157.76 148.85 o
-5 20 2 3320.47 4035.42 278.07 o
-2 20 2 100.09 0.00 152.00 o
-19 21 2 7394.58 8644.09 433.33 o
-16 21 2 18293.57 17673.55 737.67 o
-13 21 2 623.58 840.24 191.25 o
-10 21 2 426.10 476.88 193.06 o
-7 21 2 961.73 945.01 210.31 o
-4 21 2 850.24 1191.62 219.81 o
-1 21 2 355.22 153.75 186.70 o
-18 22 2 306.08 371.12 194.83 o
-15 22 2 7939.02 8960.16 434.22 o
-12 22 2 276.89 352.48 196.39 o
-9 22 2 8420.48 8402.01 441.78 o
-6 22 2 5823.42 6290.56 367.16 o
-3 22 2 54.65 62.37 197.33 o
-17 23 2 9628.96 11120.64 527.57 o
-14 23 2 6805.80 7668.18 435.15 o
-11 23 2 327.45 542.74 212.75 o
-8 23 2 4022.70 4145.02 441.73 o
-5 23 2 1239.74 1271.68 251.93 o
-16 24 2 1779.95 1343.19 342.53 o
-13 24 2 765.53 496.79 226.09 o
-10 24 2 508.74 549.64 225.46 o
-7 24 2 860.74 596.00 248.99 o
-1 2 3 483008.25 479633.22 3249.03 o
-2 4 3 401479.19 422914.16 2980.90 o
-4 5 3 192558.69 213653.67 1465.36 o
-1 5 3 292287.63 280463.06 1956.72 o
-3 6 3 32648.02 38153.01 330.22 o
-5 7 3 4074.38 4333.15 112.82 o
-2 7 3 31515.68 31215.74 322.60 o
-7 8 3 53280.17 49988.47 439.07 o
-4 8 3 94101.38 84795.88 662.44 o
-1 8 3 37841.29 33810.03 379.51 o
-6 9 3 29138.11 29102.89 330.94 o
-3 9 3 35345.51 41036.74 407.67 o
-8 10 3 31649.39 26487.32 307.58 o
-5 10 3 112588.31 102996.08 831.56 o
-2 10 3 47722.79 43808.64 431.68 o
-10 11 3 1107.95 1684.94 96.41 o
-7 11 3 53517.38 49395.73 492.92 o
-4 11 3 26538.80 24532.59 317.86 o
-1 11 3 30835.13 34625.18 383.66 o
-9 12 3 26915.48 30397.52 358.67 o
-6 12 3 17536.66 21866.06 289.55 o
-3 12 3 6302.30 6428.89 172.45 o
-11 13 3 9326.71 8614.05 240.04 o
-8 13 3 38939.13 34794.30 399.61 o
-5 13 3 36683.01 33259.64 397.36 o
-2 13 3 1466.42 1420.21 110.70 o
-13 14 3 15435.40 16802.62 308.82 o
-10 14 3 3623.53 3546.34 160.37 o
-7 14 3 44618.06 46936.71 493.76 o
-4 14 3 21094.82 21856.01 318.19 o
-1 14 3 11927.37 11777.21 293.98 o
-12 15 3 4831.65 4812.34 194.07 o
-9 15 3 6699.45 6410.54 195.01 o
-6 15 3 234.07 109.08 76.61 o
-3 15 3 1716.09 1413.51 124.13 o
-14 16 3 11970.30 12435.87 332.35 o
-11 16 3 10617.00 11164.57 278.28 o
-8 16 3 1350.14 1428.01 140.16 o
-5 16 3 20710.45 21765.23 401.21 o
-2 16 3 16131.42 15581.76 381.01 o
-16 17 3 31811.51 31656.13 579.35 o
-13 17 3 6886.78 5912.16 264.29 o
-10 17 3 578.82 217.28 100.18 o
-7 17 3 10184.78 8939.49 364.47 o
-4 17 3 30149.95 29079.38 515.96 o
-1 17 3 2250.33 2418.26 180.26 o
-15 18 3 70.91 0.00 115.70 o
-12 18 3 78.01 141.17 133.44 o
-9 18 3 2547.41 2548.94 188.29 o
-6 18 3 725.45 623.99 130.61 o
-3 18 3 556.91 479.37 131.80 o
-17 19 3 514.46 547.63 166.54 o
-14 19 3 2934.51 3079.76 237.39 o
-11 19 3 16325.64 16453.25 416.59 o
-8 19 3 3572.22 4201.94 236.04 o
-5 19 3 5246.31 5193.62 263.01 o
-2 19 3 1387.11 649.80 133.33 o
-19 20 3 683.18 985.92 193.19 o
-16 20 3 1174.24 1345.29 188.44 o
-13 20 3 4112.79 3721.91 230.67 o
-10 20 3 6225.30 5885.57 306.59 o
-7 20 3 1853.69 1510.99 220.89 o
-4 20 3 2684.89 2435.00 251.11 o
-1 20 3 1192.87 950.35 218.67 o
-18 21 3 1819.03 1708.26 229.38 o
-15 21 3 1859.19 1867.86 219.56 o
-12 21 3 1294.85 1182.68 205.44 o
-9 21 3 1757.87 1392.02 214.91 o
-6 21 3 2113.71 2133.85 240.35 o
-3 21 3 676.99 652.86 207.98 o
-20 22 3 45.40 0.00 176.53 o
-17 22 3 99.58 0.00 176.66 o
-14 22 3 3430.46 3582.99 294.42 o
-11 22 3 17002.85 16932.85 605.34 o
-8 22 3 611.19 203.46 186.39 o
-5 22 3 483.02 359.92 198.01 o
-2 22 3 155.73 206.01 220.87 o
-19 23 3 648.65 457.13 221.03 o
-16 23 3 38.53 36.11 202.03 o
-13 23 3 8462.11 9117.62 594.96 o
-10 23 3 784.18 781.28 227.64 o
-7 23 3 1.29 0.00 174.68 o
-4 23 3 81.44 28.69 209.44 o
-15 24 3 100.22 0.00 212.57 o
-12 24 3 681.59 806.76 234.27 o
-9 24 3 1358.16 1715.85 269.06 o
-4 4 4 31185.45 31062.95 373.94 o
-1 4 4 131738.00 127683.60 984.07 o
-3 5 4 127359.84 122805.62 926.40 o
0 5 4 189973.58 213520.73 2208.80 o
-5 6 4 6570.41 3897.49 112.72 o
-7 7 4 16198.25 16222.67 280.50 o
-4 7 4 60658.04 54897.36 467.12 o
-1 7 4 88575.68 84891.09 698.86 o
-6 8 4 8654.40 9427.39 166.27 o
-3 8 4 5453.03 3675.79 103.29 o
0 8 4 25116.30 26143.77 420.62 o
-8 9 4 15330.22 17540.39 253.70 o
-5 9 4 16088.01 17533.40 218.02 o
-2 9 4 13732.21 11884.63 188.48 o
-10 10 4 1508.10 1691.32 132.82 o
-7 10 4 15117.73 12734.95 205.32 o
-4 10 4 12228.84 12219.85 219.61 o
-1 10 4 348.79 123.56 50.16 o
-9 11 4 9274.69 10466.66 197.83 o
-6 11 4 10099.86 9380.08 209.15 o
-3 11 4 28604.31 27503.65 353.94 o
0 11 4 29156.87 27627.63 462.58 o
-11 12 4 15767.71 17219.84 258.10 o
-8 12 4 6868.46 6947.57 185.09 o
-5 12 4 8774.14 8846.03 194.69 o
-2 12 4 10703.13 10922.77 218.50 o
-13 13 4 2817.81 3035.23 215.36 o
-10 13 4 45278.59 46393.27 573.60 o
-7 13 4 83722.51 83230.42 718.13 o
-4 13 4 283.78 163.21 70.30 o
-1 13 4 1392.26 1471.00 118.59 o
-12 14 4 12279.13 14247.45 310.74 o
-9 14 4 55775.55 55842.17 633.87 o
-6 14 4 25325.43 26257.25 372.85 o
-3 14 4 4731.76 4685.90 180.04 o
0 14 4 16370.57 17391.80 494.31 o
-14 15 4 34.46 125.27 100.97 o
-11 15 4 300.89 72.14 80.88 o
-8 15 4 494.99 443.93 85.44 o
-5 15 4 1992.47 2479.91 155.25 o
-2 15 4 22223.75 22078.42 397.58 o
-16 16 4 4378.05 3686.60 318.32 o
-13 16 4 1543.56 1590.88 148.16 o
-10 16 4 603.06 416.14 108.00 o
-7 16 4 5401.04 5372.92 190.25 o
-4 16 4 25649.16 25802.09 389.87 o
-1 16 4 5250.37 5505.12 234.34 o
-15 17 4 3242.36 3405.70 207.53 o
-12 17 4 7972.42 7647.10 277.41 o
-9 17 4 2550.90 2404.94 163.75 o
-6 17 4 3263.49 3973.79 215.85 o
-3 17 4 14453.30 14620.39 380.82 o
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