#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018410.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_2018410_Fobs
loop_
_publ_author_name
'Yuan, Shuai'
'Liu, Mei-Jiao'
'Xie, Han-Yi'
'Xu, Meng-Zhen'
'Sun, Di'
_publ_section_title
;
 A novel three-dimensional Cd^II^ metal--organic framework based on
 [Cd~6~(malonate)~6~] metallomacrocycles with zeolite SOD (sodalite)
 topology: poly[ammine-\m~3~-malonato-cadmium(II)]
;
_journal_coeditor_code           FA3269
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m57
_journal_page_last               m60
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   17.3662
_cell_length_b                   17.3662
_cell_length_c                   11.4425
_exptl_crystal_F_000             1980.00
_reflns_d_resolution_high        0.8107
_[local]_cod_data_source_file    fa3269Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' p in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            618.73
_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'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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 154564.77 135123.48 10371.97 o
0 3 0 74951.27 76853.84 1215.64 o
-2 4 0 204906.38 204540.53 6114.86 o
-4 5 0 12422.98 13148.08 264.16 o
-1 5 0 121498.16 124187.02 1518.57 o
-3 6 0 13852.66 12937.25 282.58 o
0 6 0 66894.38 63632.36 716.92 o
-5 7 0 198.82 376.64 41.05 o
-2 7 0 64712.85 62238.95 828.45 o
-7 8 0 86.55 113.59 26.06 o
-4 8 0 327349.25 311055.22 5278.00 o
-1 8 0 262238.13 252921.44 3436.55 o
-6 9 0 33299.48 32830.18 304.15 o
-3 9 0 119281.34 118705.28 1957.72 o
0 9 0 1459.07 1413.14 40.59 o
-8 10 0 1267.76 1445.20 34.61 o
-5 10 0 84842.98 84121.58 850.88 o
-2 10 0 30705.70 29651.10 362.40 o
-10 11 0 31820.25 31220.41 347.80 o
-7 11 0 42065.29 41381.29 453.00 o
-4 11 0 79668.86 76960.35 851.48 o
-1 11 0 25121.67 24788.72 283.59 o
-9 12 0 26515.58 26351.13 280.38 o
-6 12 0 1017.40 615.28 61.25 o
-3 12 0 6148.32 5921.55 136.79 o
0 12 0 35210.54 34945.05 390.82 o
-11 13 0 20085.65 19675.82 239.01 o
-8 13 0 4701.12 4710.91 88.52 o
-5 13 0 25.45 103.04 66.36 o
-2 13 0 235.31 251.78 25.38 o
-13 14 0 9639.43 9715.75 158.71 o
-10 14 0 19536.08 19005.21 238.07 o
-7 14 0 1864.99 2152.43 80.03 o
-4 14 0 2524.50 2684.86 62.31 o
-1 14 0 13553.63 13884.68 190.80 o
-12 15 0 80300.51 80513.85 991.70 o
-9 15 0 6747.73 7006.57 143.45 o
-6 15 0 8887.56 8231.62 369.03 o
-3 15 0 105.98 172.28 42.21 o
0 15 0 23116.11 23223.62 318.83 o
-14 16 0 3421.84 3688.04 113.87 o
-11 16 0 13654.53 13116.14 229.40 o
-5 16 0 43486.62 43228.85 688.19 o
-2 16 0 643.21 598.10 48.74 o
-16 17 0 6426.20 6409.44 161.71 o
-13 17 0 5286.79 5105.88 125.32 o
-10 17 0 2378.18 2268.89 78.20 o
-7 17 0 17278.35 16686.28 284.72 o
-4 17 0 8139.14 8175.59 171.41 o
-1 17 0 420.48 383.52 35.23 o
-15 18 0 12393.25 12281.54 272.51 o
-12 18 0 2254.95 2198.63 93.67 o
-9 18 0 4887.67 4621.57 138.22 o
-6 18 0 7228.43 7368.34 235.68 o
-3 18 0 303.61 330.47 41.37 o
0 18 0 1026.26 1166.06 64.15 o
-17 19 0 15.13 56.66 42.16 o
-14 19 0 4951.29 4834.46 148.05 o
-11 19 0 3676.90 3654.73 126.07 o
-8 19 0 26855.03 26906.66 577.69 o
-5 19 0 16052.84 15733.10 281.57 o
-2 19 0 350.88 395.59 50.27 o
-16 20 0 747.96 699.50 81.51 o
-13 20 0 2923.60 3053.03 117.46 o
-10 20 0 2024.43 2061.36 86.81 o
-7 20 0 5343.87 5561.65 144.79 o
-4 20 0 1828.99 1999.63 87.40 o
-12 21 0 2955.68 2974.90 119.76 o
-9 21 0 1226.29 1224.10 71.66 o
-3 2 1 53629.86 57879.60 1406.88 o
0 2 1 67797.13 70872.91 6332.21 o
-5 3 1 68119.80 67715.63 856.58 o
-2 3 1 78189.35 81377.82 1079.05 o
1 3 1 13480.01 13175.78 320.40 o
-7 4 1 45777.56 44999.07 581.00 o
-4 4 1 186420.83 179244.23 1711.27 o
-1 4 1 196351.78 189197.36 2584.89 o
2 4 1 27.77 -10.72 7.15 o
-9 5 1 1422.85 1327.94 34.04 o
-6 5 1 37407.91 38750.30 410.97 o
-3 5 1 112934.48 114398.33 1191.22 o
0 5 1 4523.34 5632.88 71.93 o
3 5 1 67359.04 66861.45 679.63 o
-11 6 1 16205.08 16020.28 188.30 o
-8 6 1 35610.55 35138.42 349.76 o
-5 6 1 43254.86 40847.74 422.27 o
-2 6 1 1153.59 976.36 22.29 o
1 6 1 58936.72 60429.85 633.20 o
4 6 1 28824.39 28964.21 313.64 o
-13 7 1 44286.46 43593.70 631.48 o
-10 7 1 5329.22 5197.94 80.38 o
-7 7 1 180965.59 178747.63 1692.96 o
-4 7 1 301099.63 287322.06 4063.94 o
-1 7 1 4610.44 4513.40 113.52 o
2 7 1 77751.20 76431.53 799.35 o
5 7 1 1125.57 1276.90 40.69 o
-15 8 1 6491.19 6156.59 236.30 o
-12 8 1 62971.63 62992.29 1069.33 o
-9 8 1 15730.38 15550.71 172.41 o
-6 8 1 36739.07 36204.14 359.60 o
-3 8 1 4653.93 5236.83 70.11 o
0 8 1 195328.17 188785.16 1956.57 o
3 8 1 170499.59 167696.13 1721.26 o
6 8 1 4788.62 4800.29 104.43 o
-17 9 1 14579.49 14427.93 227.27 o
-14 9 1 3596.49 3669.77 84.69 o
-11 9 1 19536.42 19574.06 214.66 o
-8 9 1 45836.09 44540.99 634.34 o
-5 9 1 1918.84 2006.24 33.44 o
-2 9 1 3053.90 3201.54 60.41 o
1 9 1 18973.12 18515.61 221.73 o
4 9 1 1098.74 1046.43 39.87 o
7 9 1 18808.48 18313.40 295.55 o
-19 10 1 10615.81 10518.35 239.21 o
-16 10 1 4155.11 4017.15 116.10 o
-13 10 1 65850.24 64978.10 781.80 o
-10 10 1 1268.94 1366.34 35.25 o
-7 10 1 345.16 386.73 18.48 o
-4 10 1 36513.01 36979.32 509.86 o
-1 10 1 22318.83 21691.11 233.59 o
2 10 1 88140.26 86035.38 908.80 o
5 10 1 3962.59 3858.81 99.42 o
8 10 1 2047.40 2151.74 81.54 o
-21 11 1 2655.06 2531.73 238.19 o
-18 11 1 1158.47 1095.54 58.41 o
-15 11 1 100377.03 100332.22 1064.59 o
-12 11 1 75764.73 75083.53 733.34 o
-9 11 1 277.04 365.45 19.97 o
-6 11 1 11223.24 10964.90 155.97 o
-3 11 1 13477.33 13346.31 284.29 o
0 11 1 53082.58 52768.75 574.64 o
3 11 1 510.77 503.19 28.72 o
6 11 1 18385.38 17489.47 290.55 o
9 11 1 7970.66 7931.68 204.34 o
-20 12 1 1156.10 1113.58 64.10 o
-17 12 1 478.71 542.76 42.83 o
-14 12 1 14816.02 14588.23 196.59 o
-11 12 1 1866.80 1858.54 49.49 o
-8 12 1 83292.88 82046.16 868.49 o
-5 12 1 49111.78 48589.91 570.85 o
-2 12 1 1168.13 1255.82 35.72 o
1 12 1 2120.10 2303.16 56.15 o
4 12 1 17874.07 17506.64 348.55 o
7 12 1 41006.97 40281.06 672.33 o
-19 13 1 616.39 639.90 49.71 o
-16 13 1 9897.33 9841.38 152.41 o
-13 13 1 15664.27 15677.75 207.30 o
-10 13 1 9294.38 9232.84 122.65 o
-7 13 1 7304.76 7320.02 122.68 o
-4 13 1 10123.42 11034.29 308.05 o
-1 13 1 84.50 207.25 23.40 o
2 13 1 3065.77 2872.28 74.68 o
5 13 1 1046.39 1104.70 59.53 o
8 13 1 1845.49 1772.00 131.48 o
-18 14 1 13.94 34.27 22.71 o
-15 14 1 7830.38 7891.72 130.31 o
-12 14 1 1233.28 1351.82 41.06 o
-9 14 1 38526.45 37282.59 425.82 o
-6 14 1 21044.22 20978.78 326.62 o
-3 14 1 2367.78 2338.88 65.85 o
0 14 1 331.62 274.19 32.03 o
3 14 1 9600.35 9280.02 185.55 o
6 14 1 12388.53 12475.06 278.02 o
-20 15 1 14769.94 15225.42 279.90 o
-17 15 1 865.86 800.44 46.15 o
-14 15 1 2780.65 2822.69 69.51 o
-11 15 1 12578.24 12628.61 177.24 o
-8 15 1 80386.70 79794.31 1196.25 o
-5 15 1 4569.38 4643.02 128.76 o
-2 15 1 10003.83 10156.97 188.30 o
1 15 1 2625.06 2692.93 86.74 o
4 15 1 5174.58 5198.14 136.22 o
-19 16 1 1.46 0.50 24.20 o
-16 16 1 6110.15 6043.72 124.50 o
-13 16 1 7042.29 7277.66 112.45 o
-10 16 1 8871.65 8978.82 202.18 o
-7 16 1 368.32 387.70 41.92 o
-4 16 1 10104.06 10053.91 194.75 o
-1 16 1 25614.27 26118.83 399.82 o
2 16 1 4435.44 4413.67 145.06 o
-18 17 1 1006.85 988.83 62.26 o
-15 17 1 597.30 621.55 45.28 o
-12 17 1 8447.18 8464.15 238.77 o
-9 17 1 6394.33 6460.63 166.74 o
-6 17 1 8188.15 7900.04 205.04 o
-3 17 1 1563.05 1852.51 85.66 o
0 17 1 3754.65 3677.41 108.80 o
-17 18 1 10846.74 11320.86 256.61 o
-14 18 1 6078.90 6146.86 167.57 o
-11 18 1 3537.09 3190.73 114.09 o
-8 18 1 5571.57 5172.81 149.15 o
-5 18 1 5001.45 4811.77 127.39 o
-2 18 1 14951.70 15002.68 316.78 o
-16 19 1 29279.27 30418.58 902.87 o
-13 19 1 3131.52 3080.58 117.27 o
-10 19 1 2797.05 2662.47 106.13 o
-7 19 1 930.44 867.82 58.30 o
-4 19 1 21727.01 21806.71 424.94 o
-15 20 1 727.14 756.74 156.86 o
-12 20 1 4658.74 4994.07 155.07 o
-9 20 1 4446.04 4369.31 189.37 o
-6 20 1 6.96 58.04 33.25 o
-11 21 1 1937.23 2090.27 98.95 o
-8 21 1 871.41 916.68 80.59 o
0 1 2 12680.89 15067.32 214.51 o
-2 2 2 140117.92 132659.73 16996.69 o
1 2 2 9289.28 11466.95 195.77 o
-4 3 2 15719.01 16158.46 198.37 o
-1 3 2 27361.75 27584.77 506.62 o
2 3 2 62497.61 58253.76 1273.66 o
-6 4 2 14316.09 14283.20 178.93 o
-3 4 2 24778.82 25929.36 306.27 o
0 4 2 374161.88 379332.03 4240.87 o
3 4 2 94591.16 95263.92 1012.61 o
-8 5 2 2680.83 3259.97 70.33 o
-5 5 2 1852.34 1891.77 35.29 o
-2 5 2 133.08 103.34 10.17 o
1 5 2 10645.42 10871.53 136.77 o
4 5 2 2353.25 2386.80 62.63 o
-10 6 2 11485.80 11276.00 139.13 o
-7 6 2 477.30 535.99 24.00 o
-4 6 2 4694.36 5924.44 87.55 o
-1 6 2 321861.13 332903.59 5221.18 o
2 6 2 76376.52 76296.34 774.90 o
5 6 2 170.97 204.93 15.10 o
-12 7 2 29213.25 28786.26 330.50 o
-9 7 2 25250.08 24434.97 278.66 o
-6 7 2 89848.74 90118.48 1035.43 o
-3 7 2 47047.55 48279.38 546.76 o
0 7 2 97126.80 96629.91 969.97 o
3 7 2 716.39 738.48 25.64 o
6 7 2 84874.23 83541.34 1093.30 o
-14 8 2 9233.13 9133.20 152.70 o
-11 8 2 17741.21 17580.54 215.30 o
-8 8 2 138495.31 137086.66 1408.33 o
-5 8 2 74189.85 74035.58 773.62 o
-2 8 2 19421.17 19873.10 240.32 o
4 8 2 78896.83 79564.74 911.46 o
7 8 2 60229.32 59356.68 803.97 o
-16 9 2 22010.63 22439.14 315.00 o
-13 9 2 7703.49 7617.70 131.56 o
-10 9 2 1196.48 1233.80 58.93 o
-7 9 2 6918.04 7193.83 101.41 o
-4 9 2 1147.71 1190.37 38.32 o
-1 9 2 370.57 434.03 25.20 o
2 9 2 40.88 145.81 36.24 o
5 9 2 157.90 258.69 75.16 o
8 9 2 333.94 370.98 48.17 o
-18 10 2 118.20 174.39 31.12 o
-15 10 2 30645.75 30762.53 406.18 o
-12 10 2 9645.06 9684.47 138.59 o
-9 10 2 117319.45 117069.00 1213.18 o
-6 10 2 94268.70 91592.30 956.92 o
-3 10 2 12103.34 12462.34 148.01 o
0 10 2 1878.69 1956.44 72.98 o
3 10 2 52157.59 52186.29 619.56 o
6 10 2 13212.75 13077.35 207.19 o
9 10 2 2126.29 2014.55 79.57 o
-20 11 2 11915.55 11921.24 267.24 o
-17 11 2 1929.26 1911.76 65.64 o
-14 11 2 3778.96 3831.11 79.01 o
-11 11 2 42304.02 42148.36 428.79 o
-8 11 2 96488.03 94583.12 992.75 o
-5 11 2 180.80 219.21 17.77 o
-2 11 2 59683.83 59340.58 775.49 o
1 11 2 4769.10 4706.55 92.40 o
4 11 2 37198.75 35831.32 514.78 o
7 11 2 6652.16 6503.65 149.53 o
10 11 2 11420.53 11933.44 366.71 o
-19 12 2 114.66 144.51 48.41 o
-16 12 2 30923.03 30627.76 410.46 o
-13 12 2 1900.37 1829.81 52.25 o
-10 12 2 22.00 116.89 40.56 o
-7 12 2 2100.01 2129.14 88.06 o
-4 12 2 49943.48 49007.15 626.87 o
-1 12 2 74170.96 73325.80 1026.48 o
2 12 2 521.36 628.79 42.35 o
5 12 2 5566.73 5805.12 268.25 o
8 12 2 2388.86 2413.30 90.84 o
-21 13 2 4045.10 4206.19 143.93 o
-18 13 2 2103.29 1999.58 70.24 o
-15 13 2 3663.65 3790.29 81.86 o
-12 13 2 2475.52 2427.94 54.27 o
-9 13 2 10574.45 10223.80 144.69 o
-6 13 2 1153.20 1229.06 46.90 o
-3 13 2 2156.53 2349.05 64.60 o
0 13 2 2171.99 2187.80 62.40 o
3 13 2 121.42 136.64 28.39 o
6 13 2 3999.53 4140.41 105.49 o
-20 14 2 879.99 837.64 65.14 o
-17 14 2 25786.80 26304.84 367.05 o
-14 14 2 14070.75 14204.99 196.76 o
-11 14 2 12212.30 12523.83 173.62 o
-8 14 2 1433.26 1517.06 51.92 o
-5 14 2 59984.58 59101.02 1364.29 o
-2 14 2 49381.66 47297.90 1723.05 o
1 14 2 368.55 442.63 33.07 o
4 14 2 22.53 72.44 27.18 o
-19 15 2 16042.85 16148.42 286.41 o
-16 15 2 37105.46 37501.36 442.46 o
-13 15 2 0.58 29.82 20.46 o
-10 15 2 26079.44 25735.77 341.60 o
-7 15 2 1326.09 1392.54 69.07 o
-4 15 2 67058.06 64744.51 1228.71 o
-1 15 2 18364.41 19043.66 305.95 o
2 15 2 16982.06 16597.93 285.42 o
5 15 2 10497.27 10898.17 222.02 o
-18 16 2 872.74 922.72 56.96 o
-15 16 2 37.51 25.88 24.65 o
-12 16 2 13011.29 12827.24 201.93 o
-9 16 2 12081.28 11840.06 245.70 o
-6 16 2 850.93 802.09 67.80 o
-3 16 2 2619.96 2481.81 100.47 o
0 16 2 5674.59 5714.04 136.34 o
3 16 2 36571.64 38218.96 674.12 o
-17 17 2 7483.50 8213.41 173.61 o
-14 17 2 5239.28 5425.53 137.62 o
-11 17 2 10.62 30.86 29.86 o
-8 17 2 1578.00 1640.35 97.08 o
-5 17 2 5217.48 4744.30 207.71 o
-2 17 2 1129.32 1197.19 72.41 o
1 17 2 810.15 859.82 68.32 o
-16 18 2 1692.86 1924.04 93.24 o
-13 18 2 14979.22 14944.29 266.71 o
-10 18 2 20742.91 19863.81 616.11 o
-7 18 2 187.64 107.21 36.76 o
-4 18 2 1932.00 1902.66 93.55 o
-1 18 2 3548.99 3708.32 132.93 o
-15 19 2 7292.72 7611.13 173.95 o
-12 19 2 29929.33 29832.93 658.67 o
-9 19 2 8562.57 8277.35 424.38 o
-6 19 2 5428.04 5402.13 169.09 o
-3 19 2 1453.42 1621.41 89.49 o
-14 20 2 194.89 190.93 47.24 o
-11 20 2 13.14 23.12 35.81 o
-8 20 2 3776.73 3651.17 210.00 o
-5 20 2 9750.98 10385.35 255.36 o
-13 21 2 10829.33 10316.22 317.22 o
-10 21 2 5296.69 5037.50 202.10 o
0 0 3 230115.53 235652.00 4239.28 o
1 1 3 7581.20 6810.43 90.45 o
-1 2 3 361381.53 394102.94 6040.88 o
2 2 3 21950.19 23083.47 302.19 o
-3 3 3 50745.21 49780.90 629.96 o
0 3 3 111265.56 114445.44 1617.85 o
3 3 3 61973.38 62459.79 647.11 o
-5 4 3 21463.40 21645.32 235.89 o
-2 4 3 9002.16 9299.58 156.79 o
1 4 3 24071.55 24847.77 289.37 o
4 4 3 160618.63 157699.81 2593.74 o
-7 5 3 1984.79 2258.98 40.34 o
-4 5 3 7400.98 7600.74 105.47 o
-1 5 3 12715.69 11767.42 169.27 o
2 5 3 17087.97 17356.08 214.65 o
5 5 3 6909.12 6747.43 88.10 o
-9 6 3 207934.38 207915.67 1956.20 o
-6 6 3 40902.57 41320.97 584.10 o
-3 6 3 10349.49 10435.34 176.77 o
0 6 3 51944.95 55053.46 607.16 o
3 6 3 53966.64 53473.55 520.26 o
6 6 3 26499.04 26245.85 305.17 o
-11 7 3 75603.55 73799.44 781.15 o
-8 7 3 95620.04 96572.98 1114.40 o
-5 7 3 66755.51 67897.74 788.10 o
-2 7 3 273918.16 275413.81 3477.34 o
1 7 3 50.56 89.79 17.41 o
4 7 3 43928.29 45761.36 489.58 o
7 7 3 1512.06 1523.81 52.40 o
-13 8 3 10533.45 10424.66 160.35 o
-10 8 3 1163.26 1343.61 38.20 o
-7 8 3 14721.39 14456.95 194.61 o
-4 8 3 184579.25 184010.13 2108.96 o
-1 8 3 73198.66 72844.07 785.51 o
2 8 3 3578.31 3536.83 62.55 o
5 8 3 5120.21 4971.59 111.60 o
8 8 3 7916.22 7875.68 162.21 o
-15 9 3 2870.75 2796.85 84.04 o
-12 9 3 19288.10 19103.94 236.11 o
-9 9 3 2988.21 2707.48 66.95 o
-6 9 3 47.03 139.53 26.78 o
-3 9 3 8968.24 9135.41 208.35 o
0 9 3 7122.09 7149.86 106.80 o
3 9 3 22199.17 21701.90 283.19 o
6 9 3 993.68 1001.61 57.53 o
9 9 3 15.52 17.42 22.61 o
-17 10 3 27767.58 27927.97 425.59 o
-14 10 3 1478.53 1600.33 49.74 o
-11 10 3 7406.23 7210.72 110.91 o
-8 10 3 16803.12 16768.13 226.61 o
-5 10 3 85404.01 84458.73 1186.63 o
-2 10 3 49333.72 49041.82 622.19 o
1 10 3 2092.72 2164.81 59.38 o
4 10 3 66.39 87.64 23.31 o
7 10 3 1949.53 1939.81 74.91 o
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