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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体软件 » 谁能给我金属铟和对苯二甲酸的MOF单胞数据
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与世有争

新虫 (小有名气)

[求助] 谁能给我金属铟和对苯二甲酸的MOF单胞数据

只是这一种配体的，谢谢了！
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1楼 2011-05-24 17:15:51
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zcy800204

金虫 (正式写手)

【答案】应助回帖

★ ★
wsht212(金币+2): 2011-05-25 14:27:15
与世有争(金币+10): 2011-05-25 19:48:39
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the
# Cambridge Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting from
# the CCDC's data processing and validation procedures. Files generated from
# CSD entries are Copyright 2011 Cambridge Crystallographic Data Centre. They
# may be used in bona fide research applications only, and may not be copied or
# further disseminated in any form, whether machine-readable or not, except for
# the purposes of generating routine backup copies on your local computer
# system.
#
# Files arising from any other source may also contain material that is the
# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_MAYJOM
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   18.228(3)
_cell_length_b                   11.9701(19)
_cell_length_c                   34.062(6)
_cell_angle_alpha                90
_cell_angle_beta                 122.355(2)
_cell_angle_gamma                90
_cell_volume                     6278.19
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In1 In 0.12494(2) -0.00553(3) 0.12466(1)
In2 In 0.25082(2) -0.00719(3) 0.25032(1)
In3 In 0.50000 0.50000 0.00000
In4 In 0.62472(2) 0.49530(3) 0.12514(1)
In5 In 0.00000 0.00000 0.00000
C1 C 0.1668(3) 0.1463(4) 0.06343(18)
C2 C 0.2361(3) 0.2132(4) 0.06309(17)
C3 C 0.2228(4) 0.2543(5) 0.02160(19)
H1 H 0.16930 0.24490 -0.00590
C4 C 0.2878(4) 0.3081(5) 0.02116(19)
H2 H 0.27880 0.33360 -0.00690
C5 C 0.3684(3) 0.3259(4) 0.06245(17)
C6 C 0.3808(3) 0.2876(5) 0.1034(2)
H3 H 0.43360 0.30000 0.13100
C7 C 0.3143(3) 0.2298(5) 0.10421(19)
H4 H 0.32310 0.20320 0.13210
C8 C 0.4400(3) 0.3840(4) 0.06150(18)
C9 C 0.5855(3) -0.3557(4) 0.18776(19)
C10 C 0.5161(3) -0.2876(4) 0.18807(18)
C11 C 0.5217(3) -0.2663(5) 0.22909(19)
H5 H 0.56980 -0.29100 0.25690
C12 C 0.4552(4) -0.2073(5) 0.2294(2)
H6 H 0.46020 -0.18990 0.25740
C13 C 0.3828(3) -0.1759(4) 0.18777(18)
C14 C 0.3770(4) -0.1982(5) 0.14571(19)
H7 H 0.32840 -0.17550 0.11770
C15 C 0.4431(4) -0.2533(5) 0.14626(19)
H8 H 0.43930 -0.26810 0.11840
C16 C 0.3087(3) -0.1181(4) 0.18700(17)
C17 C 0.9427(3) 0.1128(4) 0.06334(18)
C18 C 0.8703(3) 0.1725(4) 0.06333(17)
C19 C 0.7985(4) 0.2108(5) 0.02158(19)
H9 H 0.79610 0.19950 -0.00610
C20 C 0.7326(4) 0.2642(5) 0.02099(19)
H10 H 0.68440 0.28690 -0.00720
C21 C 0.7362(3) 0.2856(4) 0.06213(17)
C22 C 0.8067(4) 0.2491(5) 0.10363(19)
H11 H 0.80990 0.26300 0.13140
C23 C 0.8736(3) 0.1909(5) 0.10380(19)
H12 H 0.92060 0.16460 0.13170
C24 C 0.6664(3) 0.3506(4) 0.06214(18)
C25 C -0.1926(3) -0.3889(4) 0.18779(18)
C26 C -0.1201(3) -0.3282(4) 0.18816(18)
C27 C -0.0448(4) -0.3041(5) 0.22936(19)
H13 H -0.03770 -0.32660 0.25730
C28 C 0.0218(3) -0.2450(5) 0.22909(18)
H14 H 0.07210 -0.22540 0.25700
C29 C 0.0123(3) -0.2163(4) 0.18736(18)
C30 C -0.0651(3) -0.2422(5) 0.14565(18)
H15 H -0.07200 -0.22190 0.11750
C31 C -0.1299(4) -0.2963(5) 0.14595(19)
H16 H -0.18120 -0.31250 0.11800
C32 C 0.0837(3) -0.1524(4) 0.18750(17)
O1 O 0.1799(2) 0.0789(3) 0.18770(11)
O2 O 0.0688(2) -0.0901(3) 0.06168(11)
O3 O 0.6796(2) 0.4059(3) 0.18711(12)
O4 O 0.5704(2) 0.5839(3) 0.06325(10)
O5 O 0.1006(2) 0.1229(3) 0.02440(13)
O6 O 0.1792(2) 0.1201(3) 0.10227(12)
O7 O 0.4274(2) 0.4098(3) 0.02293(13)
O8 O 0.5082(2) 0.4021(3) 0.10036(13)
O9 O 0.5731(3) -0.3814(3) 0.14924(13)
O10 O 0.6495(2) -0.3826(3) 0.22681(13)
O11 O 0.3190(2) -0.0994(3) 0.22583(13)
O12 O 0.2436(2) -0.0953(3) 0.14850(13)
O13 O 1.0086(2) 0.0880(3) 0.10272(13)
O14 O 0.9322(2) 0.0934(3) 0.02460(13)
O15 O 0.6779(2) 0.3737(3) 0.10094(12)
O16 O 0.5997(2) 0.3747(3) 0.02317(13)
O17 O -0.2584(2) -0.4102(3) 0.14946(13)
O18 O -0.1807(2) -0.4121(3) 0.22680(13)
O19 O 0.1485(2) -0.1287(3) 0.22615(13)
O20 O 0.0716(2) -0.1290(3) 0.14864(13)
H41 H 0.194(4) 0.142(3) 0.200(2)
H42 H 0.077(4) -0.1592(16) 0.060(2)
H43 H 0.688(4) 0.339(2) 0.183(2)
H44 H 0.589(4) 0.650(2) 0.064(2)
In1B* In 0.87506(2) 1.00553(3) -0.12466(1)
In1* In 1.12494(2) -0.00553(3) 0.12466(1)
In1B** In -0.12494(2) 1.00553(3) -0.12466(1)
In1** In 0.12494(2) 0.99447(3) 0.12466(1)
In1*** In 1.12494(2) 0.99447(3) 0.12466(1)
In2B* In 0.74918(2) 1.00719(3) -0.25032(1)
In2A* In 0.74918(2) 0.49281(3) 0.24968(1)
In2A** In 0.74918(2) -0.50719(3) 0.24968(1)
In2A*** In -0.25082(2) -0.50719(3) 0.24968(1)
In2* In 0.25082(2) 0.99281(3) 0.25032(1)
In2** In 1.25082(2) 0.99281(3) 0.25032(1)
In2C* In 0.25082(2) 0.50719(3) -0.24968(1)
In4B* In 0.37528(2) 0.50470(3) -0.12514(1)
In4* In 0.62472(2) -0.50470(3) 0.12514(1)
In4** In -0.37528(2) -0.50470(3) 0.12514(1)
In5* In 1.00000 0.00000 0.00000
In5** In 1.00000 1.00000 0.00000
In5*** In 0.00000 1.00000 0.00000
C1B* C 0.8332(3) 0.8537(4) -0.06343(18)
C2B* C 0.7639(3) 0.7868(4) -0.06309(17)
C3B* C 0.7772(4) 0.7457(5) -0.02160(19)
H1B* H 0.83070 0.75510 0.00590
C4B* C 0.7122(4) 0.6919(5) -0.02116(19)
H2B* H 0.72120 0.66640 0.00690
C5B* C 0.6316(3) 0.6741(4) -0.06245(17)
C6B* C 0.6192(3) 0.7124(5) -0.1034(2)
H3B* H 0.56640 0.70000 -0.13100
C7B* C 0.6857(3) 0.7702(5) -0.10421(19)
H4B* H 0.67690 0.79680 -0.13210
C8B* C 0.5600(3) 0.6160(4) -0.06150(18)
C9* C 0.5855(3) 0.6443(4) 0.18776(19)
C10* C 0.5161(3) 0.7124(4) 0.18807(18)
C11* C 0.5217(3) 0.7337(5) 0.22909(19)
H5* H 0.56980 0.70900 0.25690
C12* C 0.4552(4) 0.7927(5) 0.2294(2)
H6* H 0.46020 0.81010 0.25740
C13* C 0.3828(3) 0.8241(4) 0.18777(18)
C14* C 0.3770(4) 0.8018(5) 0.14571(19)
H7* H 0.32840 0.82450 0.11770
C15* C 0.4431(4) 0.7467(5) 0.14626(19)
H8* H 0.43930 0.73190 0.11840
C16* C 0.3087(3) 0.8819(4) 0.18700(17)
C17B* C 0.0573(3) 0.8872(4) -0.06334(18)
C18B* C 0.1297(3) 0.8275(4) -0.06333(17)
C19B* C 0.2015(4) 0.7892(5) -0.02158(19)
H9B* H 0.20390 0.80050 0.00610
C20B* C 0.2674(4) 0.7358(5) -0.02099(19)
H10B* H 0.31560 0.71310 0.00720
C21B* C 0.2638(3) 0.7144(4) -0.06213(17)
C22B* C 0.1933(4) 0.7509(5) -0.10363(19)
H11B* H 0.19010 0.73700 -0.13140
C23B* C 0.1264(3) 0.8091(5) -0.10380(19)
H12B* H 0.07940 0.83540 -0.13170
C24B* C 0.3336(3) 0.6494(4) -0.06214(18)
C25* C 0.8074(3) 0.6111(4) 0.18779(18)
C26* C 0.8799(3) 0.6718(4) 0.18816(18)
C27* C 0.9552(4) 0.6959(5) 0.22936(19)
H13* H 0.96230 0.67340 0.25730
C28* C 1.0218(3) 0.7550(5) 0.22909(18)
H14* H 1.07210 0.77460 0.25700
C29* C 1.0123(3) 0.7837(4) 0.18736(18)
C30* C 0.9349(3) 0.7578(5) 0.14565(18)
H15* H 0.92800 0.77810 0.11750
C31* C 0.8701(4) 0.7037(5) 0.14595(19)
H16* H 0.81880 0.68750 0.11800
C32* C 1.0837(3) 0.8476(4) 0.18750(17)
O1B* O 0.8201(2) 0.9211(3) -0.18770(11)
O2B O -0.0688(2) 0.0901(3) -0.06168(11)
O2B* O 0.9312(2) 1.0901(3) -0.06168(11)
O3B* O 0.3204(2) 0.5941(3) -0.18711(12)
O3A* O 0.3204(2) -0.0941(3) 0.31289(12)
O3C* O 0.6796(2) 1.0941(3) -0.31289(12)
O4B* O 0.4296(2) 0.4161(3) -0.06325(10)
O5B* O 0.8994(2) 0.8771(3) -0.02440(13)
O5B O -0.1006(2) -0.1229(3) -0.02440(13)
O6B* O 0.8208(2) 0.8799(3) -0.10227(12)
O7B* O 0.5726(2) 0.5902(3) -0.02293(13)
O8B* O 0.4918(2) 0.5979(3) -0.10036(13)
O9* O 0.5731(3) 0.6186(3) 0.14924(13)
O9B* O 0.4269(3) 0.3814(3) -0.14924(13)
O10* O 0.6495(2) 0.6174(3) 0.22681(13)
O10A* O 0.3505(2) 0.1174(3) 0.27319(13)
O10C* O 0.6495(2) 0.8826(3) -0.27319(13)
O11* O 0.3190(2) 0.9006(3) 0.22583(13)
O11B* O 0.6810(2) 1.0994(3) -0.22583(13)
O12* O 0.2436(2) 0.9047(3) 0.14850(13)
O12B* O 0.7564(2) 1.0953(3) -0.14850(13)
O13B* O -0.0086(2) 0.9120(3) -0.10272(13)
O13* O 0.0086(2) 0.0880(3) 0.10272(13)
O13B** O 0.9914(2) 0.9120(3) -0.10272(13)
O14B* O 0.0678(2) 0.9066(3) -0.02460(13)
O14* O -0.0678(2) 0.0934(3) 0.02460(13)
O14B** O 0.0678(2) -0.0934(3) -0.02460(13)
O15B* O 0.3221(2) 0.6263(3) -0.10094(12)
O16B* O 0.4003(2) 0.6253(3) -0.02317(13)
O17* O 0.7416(2) 0.5898(3) 0.14946(13)
O17B O 0.2584(2) 0.4102(3) -0.14946(13)
O18* O 0.8193(2) 0.5879(3) 0.22680(13)
O18A O 0.1807(2) 0.0879(3) 0.27320(13)
O18C* O 0.8193(2) 0.9121(3) -0.27320(13)
O19* O 1.1485(2) 0.8713(3) 0.22615(13)
O19B* O 0.8515(2) 1.1287(3) -0.22615(13)
O20* O 1.0716(2) 0.8710(3) 0.14864(13)
O20B* O 0.9284(2) 1.1290(3) -0.14864(13)
H41B* H 0.806(4) 0.858(3) -0.200(2)
H42B H -0.077(4) 0.1592(16) -0.060(2)
H42B* H 0.923(4) 1.1592(16) -0.060(2)
H43B* H 0.312(4) 0.661(2) -0.183(2)
H43A* H 0.312(4) -0.161(2) 0.317(2)
H43C* H 0.688(4) 1.161(2) -0.317(2)
H44B* H 0.411(4) 0.350(2) -0.064(2)
O21 O 0.5071(5) 0.0144(6) 0.1427(3)
O22 O 0.6061(4) 0.1274(8) 0.1443(3)
O23 O 0.2709(5) 0.0422(8) -0.0994(2)
O24 O 0.3656(5) 0.1590(7) -0.0961(2)
C33 C 0.5324(5) 0.0694(7) 0.1195(2)
C34 C 0.4822(5) 0.0764(7) 0.0694(2)
C35 C 0.5159(6) 0.1324(9) 0.0481(3)
H17 H 0.57070 0.16470 0.06560
C36 C 0.4676(5) 0.1414(6) -0.0006(2)
H18 H 0.48950 0.18190 -0.01540
C37 C 0.3864(5) 0.0892(7) -0.0266(2)
C38 C 0.3538(5) 0.0331(8) -0.0044(3)
H19 H 0.29910 0.00040 -0.02190
C39 C 0.4006(6) 0.0234(9) 0.0444(3)
H20 H 0.37870 -0.01620 0.05950
C40 C 0.3351(5) 0.0949(7) -0.0801(3)
O25 O 0.1812(5) 0.0366(8) -0.1900(2)
O26 O 0.2770(5) 0.1529(8) -0.1894(2)
O27 O -0.0577(6) 0.0387(9) -0.4315(2)
O28 O 0.0349(5) 0.1501(7) -0.4330(2)
C41 C 0.2056(6) 0.0969(7) -0.2135(3)
C42 C 0.1543(6) 0.1009(7) -0.2644(3)
C43 C 0.0743(6) 0.0481(9) -0.2874(3)
H21 H 0.05190 0.01640 -0.27100
C44 C 0.0278(7) 0.0435(8) -0.3361(3)
H22 H -0.02360 0.00290 -0.35210
C45 C 0.0582(7) 0.1000(8) -0.3609(3)
C46 C 0.1362(6) 0.1558(7) -0.3365(3)
H23 H 0.15600 0.19420 -0.35280
C47 C 0.1869(6) 0.1564(8) -0.2875(3)
H24 H 0.24030 0.19260 -0.27140
C48 C 0.0062(7) 0.0962(7) -0.4129(3)
O29 O -0.1518(5) 0.0341(11) -0.5221(2)
O30 O -0.0625(5) 0.1548(6) -0.5251(2)
O31 O -0.4038(7) 0.0145(9) -0.7647(3)
O32 O -0.3049(6) 0.1127(6) -0.7668(2)
C49 C -0.1312(6) 0.0942(7) -0.5474(3)
C50 C -0.1826(6) 0.0880(7) -0.5981(3)
C51 C -0.2627(7) 0.0327(10) -0.6195(3)
H25 H -0.28370 0.00300 -0.60210
C52 C -0.3105(6) 0.0239(8) -0.6687(3)
H26 H -0.36230 -0.01610 -0.68380
C53 C -0.2814(7) 0.0739(8) -0.6946(3)
C54 C -0.2039(6) 0.1327(7) -0.6719(3)
H27 H -0.18460 0.16790 -0.68910
C55 C -0.1545(6) 0.1395(8) -0.6237(3)
H28 H -0.10260 0.17910 -0.60870
C56 C -0.3350(6) 0.0700(7) -0.7465(3)
O33? O -0.1613(10) 0.028(3) -0.5189(5)
O34? O -0.0499(11) 0.101(2) -0.5202(5)
C57? C -0.0823(7) 0.0636(15) -0.4955(3)
C58? C -0.0332(8) 0.0761(17) -0.4455(3)
C59? C -0.0641(11) 0.029(3) -0.4211(4)
H29? H -0.11710 -0.00810 -0.43650
C60? C -0.0156(9) 0.0365(19) -0.3724(4)
H30? H -0.03590 0.00330 -0.35540
C61? C 0.0636(10) 0.094(2) -0.3497(3)
C62? C 0.0926(9) 0.1429(17) -0.3751(4)
H31? H 0.14360 0.18460 -0.35990
C63? C 0.0474(13) 0.132(3) -0.4239(4)
H32? H 0.06960 0.16020 -0.44090
C64? C 0.1180(9) 0.1001(16) -0.2962(4)
O35? O 0.1016(14) 0.033(2) -0.2770(5)
O36? O 0.1771(17) 0.170(2) -0.2799(6)
O37? O 0.1848(11) 0.054(3) -0.1863(5)
O38? O 0.2867(14) 0.159(3) -0.1856(5)
C65? C 0.2584(8) 0.1040(18) -0.1620(3)
C66? C 0.3096(9) 0.1032(18) -0.1118(3)
C67? C 0.2788(11) 0.048(2) -0.0889(4)
H33? H 0.22600 0.01060 -0.10540
C68? C 0.3271(9) 0.0476(18) -0.0401(4)
H34? H 0.30610 0.01040 -0.02410
C69? C 0.407(1) 0.103(2) -0.0157(4)
C70? C 0.4372(9) 0.1574(17) -0.0395(4)
H35? H 0.49110 0.19240 -0.02300
C71? C 0.3890(13) 0.162(3) -0.0885(4)
H36? H 0.40860 0.20140 -0.10460
C72? C 0.4613(9) 0.1001(16) 0.0379(3)
O39? O 0.4349(13) 0.041(2) 0.0551(5)
O40? O 0.5298(14) 0.153(3) 0.0560(5)
O41? O 0.5096(12) 0.052(3) 0.1458(6)
O42? O 0.6302(15) 0.109(3) 0.1501(6)
C73? C 0.5889(10) 0.0850(15) 0.1717(4)
C74? C 0.636(1) 0.0838(17) 0.2220(4)
C75? C 0.6027(14) 0.026(3) 0.2430(5)
H37? H 0.55010 -0.01150 0.22530
C76? C 0.6481(11) 0.0224(19) 0.2917(5)
H38? H 0.62460 -0.01480 0.30650
C77? C 0.7290(12) 0.075(2) 0.3180(4)
C78? C 0.7617(11) 0.1324(19) 0.2960(5)
H39? H 0.81460 0.16910 0.31380
C79? C 0.7173(13) 0.137(2) 0.2471(5)
H40? H 0.74060 0.17450 0.23220
C80? C 0.7814(11) 0.0657(17) 0.3714(4)
O43? O 0.7516(18) 0.007(3) 0.3869(6)
O44? O 0.8523(14) 0.114(3) 0.3912(5)

#END
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