#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180852 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018324.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_2018324_Fobs
loop_
_publ_author_name
'Lukashuk, Liliana V.'
'Lysenko, Andrey B.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 New organic--inorganic frameworks incorporating iso- and
 heteropolymolybdate units and a
 3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium multiple
 hydrogen-bond donor
;
_journal_coeditor_code           KU3054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m378
_journal_page_last               m383
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.242
_cell_angle_beta                 106.063
_cell_angle_gamma                106.102
_cell_length_a                   8.0821
_cell_length_b                   11.2521
_cell_length_c                   12.9231
_exptl_crystal_F_000             772.00
_reflns_d_resolution_high        0.7723
_cod_data_source_file            ku3054Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' ip2_835d in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            293.57
_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'
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 5999.72 5974.96 108.22 o
2 0 0 7330.90 7129.37 266.26 o
3 0 0 287.96 269.97 35.60 o
4 0 0 301.84 343.19 31.71 o
5 0 0 2686.73 2647.54 41.25 o
6 0 0 3863.25 3619.91 43.70 o
7 0 0 2453.15 2431.26 63.32 o
8 0 0 639.39 600.98 37.72 o
9 0 0 91.98 174.80 63.08 o
-9 1 0 1088.31 1093.00 43.65 o
-8 1 0 1180.67 1178.62 42.89 o
-7 1 0 10485.91 10339.69 63.75 o
-6 1 0 2198.79 2062.13 37.68 o
-5 1 0 477.48 475.35 37.85 o
-4 1 0 390.34 327.89 37.98 o
-3 1 0 141.87 122.33 34.53 o
-2 1 0 0.06 14.01 41.95 o
-1 1 0 3084.21 3088.40 73.79 o
0 1 0 12723.47 13528.76 555.45 o
1 1 0 505.73 561.03 48.24 o
2 1 0 21206.13 20610.01 120.23 o
3 1 0 86.60 67.93 38.51 o
4 1 0 18973.56 18399.65 604.82 o
5 1 0 2218.15 2203.44 43.36 o
6 1 0 1044.48 1033.01 33.49 o
7 1 0 355.59 438.71 58.34 o
8 1 0 0.41 2.33 29.96 o
-9 2 0 1032.40 1061.05 82.77 o
-8 2 0 372.63 400.23 66.32 o
-7 2 0 70.53 91.50 33.19 o
-6 2 0 180.92 154.14 33.58 o
-5 2 0 28348.98 28459.62 316.62 o
-4 2 0 15585.28 15826.89 112.69 o
-3 2 0 5987.25 4951.21 87.76 o
-2 2 0 155.29 149.58 56.84 o
-1 2 0 4783.08 4723.37 107.20 o
0 2 0 1938.07 2062.97 57.40 o
1 2 0 1038.15 959.75 38.84 o
2 2 0 8138.57 7391.20 225.46 o
3 2 0 208.22 257.34 35.04 o
4 2 0 3196.24 3152.46 105.95 o
5 2 0 3.94 36.96 30.05 o
6 2 0 5206.68 5121.44 58.22 o
7 2 0 732.99 733.67 29.66 o
8 2 0 277.86 284.18 58.76 o
-9 3 0 265.93 330.08 54.85 o
-8 3 0 58.15 83.77 45.87 o
-7 3 0 2211.84 2146.02 52.85 o
-6 3 0 16.12 32.91 38.89 o
-5 3 0 3699.21 3783.47 77.78 o
-4 3 0 2053.26 2042.31 59.83 o
-3 3 0 264.58 271.24 66.81 o
-2 3 0 12585.72 12773.44 129.64 o
-1 3 0 21039.02 20135.40 255.79 o
0 3 0 67873.20 69181.38 399.11 o
1 3 0 777.69 702.67 29.01 o
2 3 0 1.10 -7.83 32.48 o
3 3 0 406.79 379.14 40.24 o
4 3 0 2739.71 2705.05 46.68 o
5 3 0 86.35 97.59 24.74 o
6 3 0 13959.90 13924.41 60.49 o
7 3 0 2414.94 2393.90 42.44 o
8 3 0 43.25 67.26 38.60 o
-9 4 0 4635.21 4582.24 88.75 o
-8 4 0 413.38 399.89 44.88 o
-7 4 0 15763.21 14971.32 100.72 o
-6 4 0 25.36 28.92 38.89 o
-5 4 0 261.63 300.16 58.84 o
-4 4 0 1161.49 1213.62 66.81 o
-3 4 0 40.13 108.70 42.88 o
-2 4 0 406.77 387.32 53.85 o
-1 4 0 11416.29 10947.35 95.53 o
0 4 0 5814.99 5934.47 150.90 o
1 4 0 13.19 32.46 25.03 o
2 4 0 5845.55 5706.15 51.48 o
3 4 0 1236.05 1161.54 29.17 o
4 4 0 154.24 151.42 29.28 o
5 4 0 1186.95 1145.85 28.75 o
6 4 0 1534.05 1551.55 39.99 o
7 4 0 2.79 -35.19 39.06 o
-10 5 0 2.91 24.93 61.83 o
-9 5 0 533.72 649.19 54.85 o
-8 5 0 2.18 31.91 42.88 o
-7 5 0 828.66 796.78 45.87 o
-6 5 0 197.98 252.30 58.84 o
-5 5 0 16961.18 16087.21 118.67 o
-4 5 0 802.32 812.74 43.88 o
-3 5 0 8993.57 9304.09 102.71 o
-2 5 0 733.91 739.43 46.70 o
-1 5 0 13.16 21.93 34.15 o
0 5 0 4167.13 4556.76 82.40 o
1 5 0 5672.13 5633.71 51.94 o
2 5 0 31635.70 30054.95 685.49 o
3 5 0 1879.85 1871.80 39.53 o
4 5 0 2110.02 2084.24 44.44 o
5 5 0 236.42 243.45 28.32 o
6 5 0 102.11 95.54 31.30 o
7 5 0 201.20 147.88 39.38 o
-10 6 0 1516.60 1341.27 73.79 o
-9 6 0 57.88 21.94 52.85 o
-8 6 0 62.71 103.71 63.82 o
-7 6 0 326.62 284.21 45.87 o
-6 6 0 7.37 24.27 39.47 o
-5 6 0 22607.94 24038.07 125.65 o
-4 6 0 193.93 198.45 54.85 o
-3 6 0 712.48 700.32 33.93 o
-2 6 0 440.07 377.38 35.59 o
-1 6 0 9274.00 9230.97 72.47 o
0 6 0 1121.67 1203.49 33.32 o
1 6 0 1566.07 1535.13 37.67 o
2 6 0 2407.23 2418.86 49.26 o
3 6 0 192.63 187.47 27.14 o
4 6 0 4954.29 4884.65 43.67 o
5 6 0 904.96 913.10 56.09 o
6 6 0 6166.91 6324.76 104.92 o
-9 7 0 2839.88 2615.72 70.80 o
-8 7 0 5532.12 6404.80 874.07 o
-7 7 0 1483.03 1617.24 70.30 o
-6 7 0 0.30 30.71 33.19 o
-5 7 0 14.52 -1.00 37.89 o
-4 7 0 0.42 -24.93 55.84 o
-3 7 0 23698.22 23739.85 157.06 o
-2 7 0 233.74 247.42 42.94 o
-1 7 0 19942.43 19890.05 80.04 o
0 7 0 1754.19 1851.30 69.45 o
1 7 0 8.80 19.09 27.68 o
2 7 0 114.46 133.31 35.97 o
3 7 0 163.50 165.83 28.16 o
4 7 0 738.50 784.48 35.42 o
5 7 0 3053.29 3153.54 108.90 o
6 7 0 909.14 829.37 51.79 o
-9 8 0 634.18 655.20 61.83 o
-8 8 0 3442.24 3806.31 226.87 o
-7 8 0 119.90 116.10 37.13 o
-6 8 0 371.95 396.89 43.88 o
-5 8 0 2595.14 2534.94 55.84 o
-4 8 0 42.64 -8.98 56.84 o
-3 8 0 2818.23 2736.19 39.02 o
-2 8 0 1463.38 1363.97 35.24 o
-1 8 0 443.75 465.06 26.60 o
0 8 0 531.20 562.81 26.29 o
1 8 0 15351.00 15583.98 239.90 o
2 8 0 3640.71 3584.08 95.23 o
3 8 0 3268.06 3306.38 44.41 o
4 8 0 1896.56 1967.57 60.89 o
5 8 0 531.25 556.57 37.53 o
-9 9 0 8.26 69.12 58.92 o
-8 9 0 389.33 382.57 60.33 o
-7 9 0 2002.72 2141.25 84.27 o
-6 9 0 3872.62 3816.37 61.83 o
-5 9 0 12621.57 11660.53 91.74 o
-4 9 0 1630.65 1539.71 65.82 o
-3 9 0 38.68 85.88 32.31 o
-2 9 0 351.76 376.83 42.15 o
-1 9 0 1.56 19.41 24.93 o
0 9 0 270.54 296.79 34.70 o
1 9 0 8578.16 8534.34 53.90 o
2 9 0 19.94 18.17 33.49 o
3 9 0 288.75 313.42 37.37 o
4 9 0 282.16 308.86 47.95 o
-9 10 0 47.23 183.89 46.79 o
-8 10 0 435.56 486.73 47.11 o
-7 10 0 23.11 -5.98 69.81 o
-6 10 0 238.38 264.26 46.87 o
-5 10 0 27.14 59.83 43.88 o
-4 10 0 1472.96 1480.45 55.35 o
-3 10 0 9850.24 9667.59 228.36 o
-2 10 0 2955.29 2890.06 57.09 o
-1 10 0 5768.61 5402.81 119.84 o
0 10 0 608.58 578.19 30.79 o
1 10 0 0.16 20.48 34.49 o
2 10 0 356.03 388.90 53.35 o
3 10 0 2398.50 2465.87 117.17 o
-8 11 0 2872.88 3141.21 121.66 o
-7 11 0 124.00 111.69 56.84 o
-6 11 0 423.24 543.49 73.79 o
-5 11 0 64.07 112.69 47.87 o
-4 11 0 897.90 937.73 44.99 o
-3 11 0 2100.01 2072.19 47.87 o
-2 11 0 762.04 730.52 33.01 o
-1 11 0 71.87 93.74 29.19 o
0 11 0 452.94 515.30 42.54 o
1 11 0 3097.02 3326.63 97.52 o
2 11 0 38.02 -1.44 94.74 o
-8 12 0 952.70 1028.17 90.75 o
-7 12 0 41.91 73.79 59.83 o
-6 12 0 9192.73 9002.93 99.72 o
-5 12 0 907.23 857.61 59.83 o
-4 12 0 1010.21 908.51 55.35 o
-3 12 0 421.68 436.57 32.40 o
-2 12 0 92.79 129.19 31.50 o
-1 12 0 2340.35 2321.53 44.36 o
0 12 0 1620.30 1598.18 48.80 o
1 12 0 4333.48 4226.65 171.45 o
-7 13 0 69.23 67.81 58.84 o
-6 13 0 2600.76 2690.51 105.71 o
-5 13 0 3.68 95.73 59.83 o
-4 13 0 939.15 940.65 42.86 o
-3 13 0 139.73 133.93 35.57 o
-2 13 0 1083.92 1056.69 57.67 o
-1 13 0 17.82 58.55 69.04 o
3 -14 1 1357.27 1256.50 48.14 o
4 -14 1 1507.98 1329.59 44.97 o
5 -14 1 281.44 264.26 66.81 o
0 -13 1 340.34 283.13 38.26 o
1 -13 1 154.33 96.28 40.67 o
2 -13 1 1062.21 996.48 82.91 o
3 -13 1 25.48 40.19 33.07 o
4 -13 1 1111.69 1067.19 47.87 o
5 -13 1 208.17 180.50 83.77 o
6 -13 1 8162.71 8547.20 124.65 o
7 -13 1 54.15 53.85 73.79 o
-1 -12 1 6551.12 6608.07 256.09 o
0 -12 1 126.01 109.90 38.69 o
1 -12 1 9.44 26.74 40.70 o
2 -12 1 459.32 413.29 31.63 o
3 -12 1 482.76 473.39 39.02 o
4 -12 1 2478.84 2494.12 52.85 o
5 -12 1 1341.90 1190.68 59.83 o
6 -12 1 2151.22 2207.85 90.75 o
7 -12 1 18.09 63.82 62.83 o
8 -12 1 1236.85 1205.23 75.29 o
-3 -11 1 4.62 58.35 53.31 o
-2 -11 1 789.26 891.06 43.01 o
-1 -11 1 198.63 182.38 31.11 o
0 -11 1 114.88 129.28 31.61 o
1 -11 1 10451.16 10485.88 139.83 o
2 -11 1 1878.80 1827.84 32.34 o
3 -11 1 4862.37 4882.79 56.29 o
4 -11 1 364.05 389.64 33.97 o
5 -11 1 243.89 221.38 47.87 o
6 -11 1 313.82 292.19 50.86 o
7 -11 1 1609.31 1618.49 83.77 o
8 -11 1 4588.25 4974.12 105.71 o
-4 -10 1 1073.19 1087.19 51.74 o
-3 -10 1 59.52 92.62 52.35 o
-2 -10 1 2147.26 2178.99 66.81 o
-1 -10 1 2.03 -12.83 30.23 o
0 -10 1 19.25 41.97 28.32 o
1 -10 1 5249.24 4954.24 54.76 o
2 -10 1 2097.40 1936.04 70.30 o
3 -10 1 168.75 150.77 32.61 o
4 -10 1 2029.28 1852.84 51.86 o
5 -10 1 2527.48 2439.21 56.84 o
6 -10 1 2162.93 2119.10 56.84 o
7 -10 1 43.50 88.68 36.59 o
8 -10 1 6.08 67.45 47.37 o
9 -10 1 0.47 -13.45 68.68 o
-4 -9 1 1282.56 1365.80 51.71 o
-3 -9 1 3046.25 3149.48 65.82 o
-2 -9 1 2057.32 2124.49 51.82 o
-1 -9 1 6093.56 6022.12 86.52 o
0 -9 1 1368.72 1459.39 40.00 o
1 -9 1 12.85 -5.03 24.31 o
2 -9 1 1123.99 1085.72 72.30 o
3 -9 1 4519.78 4282.06 132.13 o
4 -9 1 2460.36 2328.52 54.85 o
5 -9 1 13399.13 12804.35 96.73 o
6 -9 1 620.97 606.31 45.87 o
7 -9 1 117.29 145.01 33.76 o
8 -9 1 1315.83 1406.99 134.13 o
9 -9 1 6.23 83.44 43.70 o
-5 -8 1 468.43 503.72 39.29 o
-4 -8 1 995.20 1109.34 44.40 o
-3 -8 1 2868.08 2878.31 53.23 o
-2 -8 1 1007.29 1001.79 47.37 o
-1 -8 1 560.62 560.32 33.68 o
0 -8 1 60.05 78.01 28.23 o
1 -8 1 7565.09 7155.02 131.41 o
2 -8 1 227.52 200.93 29.39 o
3 -8 1 3030.25 2934.38 142.10 o
4 -8 1 55.03 30.91 38.89 o
5 -8 1 34.32 66.81 39.89 o
6 -8 1 385.80 390.91 44.88 o
7 -8 1 7370.13 7332.02 867.09 o
8 -8 1 6856.90 7230.33 1007.69 o
9 -8 1 994.33 1096.52 121.66 o
-6 -7 1 7132.93 7273.45 80.32 o
-5 -7 1 352.93 338.09 32.99 o
-4 -7 1 2782.99 2788.82 37.90 o
-3 -7 1 378.11 400.99 37.11 o
-2 -7 1 84.30 105.35 29.96 o
-1 -7 1 720.63 717.74 34.18 o
0 -7 1 1003.23 1014.95 44.71 o
1 -7 1 14950.00 14618.54 103.21 o
2 -7 1 422.96 410.06 34.27 o
3 -7 1 45.99 69.40 38.19 o
4 -7 1 972.67 1044.09 46.87 o
5 -7 1 38.24 13.96 38.89 o
6 -7 1 911.23 967.66 61.33 o
7 -7 1 3828.89 4125.99 636.23 o
8 -7 1 1109.43 951.35 52.85 o
9 -7 1 20.81 12.96 57.84 o
-6 -6 1 2902.85 3024.40 90.30 o
-5 -6 1 19.69 40.54 32.37 o
-4 -6 1 2535.18 2508.67 51.16 o
-3 -6 1 928.08 927.15 32.16 o
-2 -6 1 18008.81 17715.18 234.23 o
-1 -6 1 159.79 153.72 29.89 o
0 -6 1 841.75 1068.11 33.75 o
1 -6 1 2103.56 2303.41 44.41 o
2 -6 1 1996.98 1978.58 52.85 o
3 -6 1 28416.99 28794.83 153.57 o
4 -6 1 384.64 349.03 58.84 o
5 -6 1 10926.18 12041.45 1357.22 o
6 -6 1 843.68 727.97 45.87 o
7 -6 1 66.45 33.91 58.84 o
8 -6 1 6.35 33.91 45.87 o
9 -6 1 2103.43 2143.03 66.81 o
-7 -5 1 1214.74 1252.43 51.22 o
-6 -5 1 8.34 14.38 29.52 o
-5 -5 1 1126.58 1142.25 48.32 o
-4 -5 1 14826.31 14093.06 229.01 o
-3 -5 1 925.16 867.18 27.44 o
-2 -5 1 14309.26 14358.57 107.31 o
-1 -5 1 683.05 711.39 32.73 o
0 -5 1 0.92 34.48 34.29 o
1 -5 1 63.60 149.53 39.96 o
2 -5 1 904.83 985.07 50.36 o
3 -5 1 6140.78 6415.14 80.78 o
4 -5 1 2821.92 3655.82 75.79 o
5 -5 1 603.52 689.08 60.83 o
6 -5 1 76.59 74.79 55.84 o
7 -5 1 8967.50 8343.77 77.78 o
8 -5 1 565.71 588.36 63.82 o
9 -5 1 86.99 163.54 72.80 o
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-7 -4 1 1123.15 1088.80 44.70 o
-6 -4 1 5411.10 5398.35 45.90 o
-5 -4 1 3.39 31.57 26.45 o
-4 -4 1 355.34 372.19 30.48 o
-3 -4 1 2573.18 2515.36 54.15 o
-2 -4 1 3115.04 3034.99 42.67 o
-1 -4 1 1421.32 1393.21 33.56 o
0 -4 1 3039.38 2600.73 119.65 o
1 -4 1 10195.49 9421.84 82.13 o
2 -4 1 7945.40 7623.77 96.73 o
3 -4 1 738.69 905.48 51.86 o
4 -4 1 0.15 36.90 41.88 o
5 -4 1 4424.65 3791.44 64.82 o
6 -4 1 137.53 130.64 40.89 o
7 -4 1 16792.40 15873.80 109.69 o
8 -4 1 73.64 64.82 42.88 o
9 -4 1 0.54 229.36 74.79 o
-8 -3 1 739.09 779.94 49.69 o
-7 -3 1 2685.73 2838.31 42.88 o
-6 -3 1 3376.73 3288.74 35.67 o
-5 -3 1 2189.04 2098.42 63.64 o
-4 -3 1 4244.39 4287.62 43.84 o
-3 -3 1 273.59 269.88 34.23 o
-2 -3 1 1325.62 1395.82 40.16 o
-1 -3 1 1594.42 1539.10 39.62 o
0 -3 1 31007.85 32897.16 570.41 o
1 -3 1 4372.54 4421.15 118.17 o
2 -3 1 6030.51 6829.98 98.73 o
3 -3 1 12337.35 12064.41 116.68 o
4 -3 1 7953.25 7078.29 86.76 o
5 -3 1 8590.11 8484.38 84.76 o
6 -3 1 105.86 86.76 38.89 o
7 -3 1 295.74 338.06 58.84 o
8 -3 1 27.51 -17.95 45.87 o
9 -3 1 6797.19 6378.24 85.76 o
-8 -2 1 595.29 593.04 39.86 o
-7 -2 1 459.13 437.48 47.87 o
-6 -2 1 60.33 51.21 34.31 o
-5 -2 1 959.76 941.18 38.89 o
-4 -2 1 24902.56 24017.57 222.88 o
-3 -2 1 7143.50 7460.45 73.33 o
-2 -2 1 14548.61 14895.86 158.06 o
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0 -2 1 1242.85 1213.08 65.63 o
1 -2 1 1.26 -22.94 71.80 o
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6 -2 1 481.99 507.79 35.17 o
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0 -1 1 43834.35 42811.35 538.00 o
1 -1 1 38.77 51.86 83.77 o
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3 -1 1 111.39 98.19 39.84 o
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6 -1 1 10429.15 10186.88 183.49 o
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8 -1 1 1380.98 1451.57 43.81 o
9 -1 1 1.13 55.49 49.22 o
-9 0 1 3013.97 3020.48 187.98 o
-8 0 1 241.73 297.19 48.65 o
-7 0 1 12009.71 12096.45 87.26 o
-6 0 1 105.46 131.63 41.60 o
-5 0 1 829.05 794.38 37.25 o
-4 0 1 1579.47 1662.74 54.35 o
-3 0 1 1484.60 1438.69 85.76 o
-2 0 1 39509.59 39203.82 690.08 o
-1 0 1 3105.48 3107.32 88.84 o
0 0 1 47037.55 46116.02 1087.70 o
1 0 1 31.42 64.45 49.02 o
2 0 1 5915.60 6072.96 82.15 o
3 0 1 371.62 398.14 35.26 o
4 0 1 324.91 302.79 36.84 o
5 0 1 890.57 925.28 38.07 o
6 0 1 1851.27 1860.22 36.31 o
7 0 1 215.00 214.78 32.44 o
8 0 1 465.50 508.87 37.01 o
9 0 1 4018.37 4015.82 100.72 o
-9 1 1 2201.25 2288.51 48.30 o
-8 1 1 346.16 325.25 37.82 o
-7 1 1 464.48 480.97 31.37 o
-6 1 1 377.15 359.64 29.96 o
-5 1 1 20672.32 20670.28 205.43 o
-4 1 1 7411.90 7485.01 69.33 o
-3 1 1 8021.01 7927.35 164.04 o
-2 1 1 60.44 64.82 82.77 o
-1 1 1 205.24 206.43 63.82 o
0 1 1 2543.57 2627.81 67.23 o
1 1 1 657.75 749.29 44.59 o
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