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[求助] 求MOF-199(HKUST-1)的XRD标准卡片txt已有1人参与

哪位朋友有MOF-199(HKUST-1)的XRD标准卡片txt,发给我一份谢谢！
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楼主有了吗？可以给我发一下吗？

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耀日光

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3楼2018-09-19 20:48:57
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cluster8676

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【答案】应助回帖

自己用cif文件模拟一个就行了。


###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic,
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2013  The Cambridge Crystallographic Data Centre
#
#  This CIF is provided on the understanding that it is used for bona fide
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in
#  any form, whether machine-readable or not, except for the purpose of
#  generating routine backup copies on your local computer system.
#
#  For further information about the CCDC, data deposition and data
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely
#  download  Mercury and enCIFer from this site to visualise CIF-encoded
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_FIQCEN
_audit_creation_date 1999-08-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIQCEN
_database_code_depnum_ccdc_archive 'CCDC 112954'
_chemical_formula_sum 'C18 H32 Cu3 O25'
_chemical_formula_moiety
;
(C18 H12 Cu3 O15)n,10n(H2 O1)
;
_journal_coden_Cambridge 38
_journal_volume 283
_journal_year 1999
_journal_page_first 1148
_journal_name_full 'Science '
loop_
_publ_author_name
"S.S.-Y.Chui"
"S.M.-F.Lo"
"J.P.H.Charmant"
"A.G.Orpen"
"I.D.Williams"
_chemical_name_systematic
;
catena-[bis(\m~6~-Benzene-1,3,5-tricarboxylato)-triaqua-tri-copper
decahydrate clathrate]
;
_chemical_name_common
;
HKUST-1
;
_cell_volume  18280.821
_exptl_crystal_colour 'turquoise'
_exptl_special_details
;
Additional water molecules in the pore channels were not directly located

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0599
_refine_ls_wR_factor_gt 0.0599
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_Int_Tables_number 225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 x,-y,-z
4 z,x,y
5 -x,-y,z
6 y,x,-z
7 -x,z,y
8 y,-x,z
9 -x,y,-z
10 -z,-x,y
11 -y,-x,-z
12 x,-z,y
13 z,-x,-y
14 -x,-z,-y
15 -z,x,-y
16 x,z,-y
17 y,z,x
18 -z,y,-x
19 -z,y,x
20 z,y,-x
21 y,-z,-x
22 -z,-y,-x
23 -y,z,-x
24 -y,-z,x
25 x,1/2+y,1/2+z
26 -y,1/2+x,1/2+z
27 x,1/2-y,1/2-z
28 z,1/2+x,1/2+y
29 -x,1/2-y,1/2+z
30 y,1/2+x,1/2-z
31 -x,1/2+z,1/2+y
32 y,1/2-x,1/2+z
33 -x,1/2+y,1/2-z
34 -z,1/2-x,1/2+y
35 -y,1/2-x,1/2-z
36 x,1/2-z,1/2+y
37 z,1/2-x,1/2-y
38 -x,1/2-z,1/2-y
39 -z,1/2+x,1/2-y
40 x,1/2+z,1/2-y
41 y,1/2+z,1/2+x
42 -z,1/2+y,1/2-x
43 -z,1/2+y,1/2+x
44 z,1/2+y,1/2-x
45 y,1/2-z,1/2-x
46 -z,1/2-y,1/2-x
47 -y,1/2+z,1/2-x
48 -y,1/2-z,1/2+x
49 1/2+x,y,1/2+z
50 1/2-y,x,1/2+z
51 1/2+x,-y,1/2-z
52 1/2+z,x,1/2+y
53 1/2-x,-y,1/2+z
54 1/2+y,x,1/2-z
55 1/2-x,z,1/2+y
56 1/2+y,-x,1/2+z
57 1/2-x,y,1/2-z
58 1/2-z,-x,1/2+y
59 1/2-y,-x,1/2-z
60 1/2+x,-z,1/2+y
61 1/2+z,-x,1/2-y
62 1/2-x,-z,1/2-y
63 1/2-z,x,1/2-y
64 1/2+x,z,1/2-y
65 1/2+y,z,1/2+x
66 1/2-z,y,1/2-x
67 1/2-z,y,1/2+x
68 1/2+z,y,1/2-x
69 1/2+y,-z,1/2-x
70 1/2-z,-y,1/2-x
71 1/2-y,z,1/2-x
72 1/2-y,-z,1/2+x
73 1/2+x,1/2+y,z
74 1/2-y,1/2+x,z
75 1/2+x,1/2-y,-z
76 1/2+z,1/2+x,y
77 1/2-x,1/2-y,z
78 1/2+y,1/2+x,-z
79 1/2-x,1/2+z,y
80 1/2+y,1/2-x,z
81 1/2-x,1/2+y,-z
82 1/2-z,1/2-x,y
83 1/2-y,1/2-x,-z
84 1/2+x,1/2-z,y
85 1/2+z,1/2-x,-y
86 1/2-x,1/2-z,-y
87 1/2-z,1/2+x,-y
88 1/2+x,1/2+z,-y
89 1/2+y,1/2+z,x
90 1/2-z,1/2+y,-x
91 1/2-z,1/2+y,x
92 1/2+z,1/2+y,-x
93 1/2+y,1/2-z,-x
94 1/2-z,1/2-y,-x
95 1/2-y,1/2+z,-x
96 1/2-y,1/2-z,x
97 -x,-y,-z
98 y,-x,-z
99 -x,y,z
100 -z,-x,-y
101 x,y,-z
102 -y,-x,z
103 x,-z,-y
104 -y,x,-z
105 x,-y,z
106 z,x,-y
107 y,x,z
108 -x,z,-y
109 -z,x,y
110 x,z,y
111 z,-x,y
112 -x,-z,y
113 -y,-z,-x
114 z,-y,x
115 z,-y,-x
116 -z,-y,x
117 -y,z,x
118 z,y,x
119 y,-z,x
120 y,z,-x
121 -x,-1/2-y,-1/2-z
122 y,-1/2-x,-1/2-z
123 -x,-1/2+y,-1/2+z
124 -z,-1/2-x,-1/2-y
125 x,-1/2+y,-1/2-z
126 -y,-1/2-x,-1/2+z
127 x,-1/2-z,-1/2-y
128 -y,-1/2+x,-1/2-z
129 x,-1/2-y,-1/2+z
130 z,-1/2+x,-1/2-y
131 y,-1/2+x,-1/2+z
132 -x,-1/2+z,-1/2-y
133 -z,-1/2+x,-1/2+y
134 x,-1/2+z,-1/2+y
135 z,-1/2-x,-1/2+y
136 -x,-1/2-z,-1/2+y
137 -y,-1/2-z,-1/2-x
138 z,-1/2-y,-1/2+x
139 z,-1/2-y,-1/2-x
140 -z,-1/2-y,-1/2+x
141 -y,-1/2+z,-1/2+x
142 z,-1/2+y,-1/2+x
143 y,-1/2-z,-1/2+x
144 y,-1/2+z,-1/2-x
145 -1/2-x,-y,-1/2-z
146 -1/2+y,-x,-1/2-z
147 -1/2-x,y,-1/2+z
148 -1/2-z,-x,-1/2-y
149 -1/2+x,y,-1/2-z
150 -1/2-y,-x,-1/2+z
151 -1/2+x,-z,-1/2-y
152 -1/2-y,x,-1/2-z
153 -1/2+x,-y,-1/2+z
154 -1/2+z,x,-1/2-y
155 -1/2+y,x,-1/2+z
156 -1/2-x,z,-1/2-y
157 -1/2-z,x,-1/2+y
158 -1/2+x,z,-1/2+y
159 -1/2+z,-x,-1/2+y
160 -1/2-x,-z,-1/2+y
161 -1/2-y,-z,-1/2-x
162 -1/2+z,-y,-1/2+x
163 -1/2+z,-y,-1/2-x
164 -1/2-z,-y,-1/2+x
165 -1/2-y,z,-1/2+x
166 -1/2+z,y,-1/2+x
167 -1/2+y,-z,-1/2+x
168 -1/2+y,z,-1/2-x
169 -1/2-x,-1/2-y,-z
170 -1/2+y,-1/2-x,-z
171 -1/2-x,-1/2+y,z
172 -1/2-z,-1/2-x,-y
173 -1/2+x,-1/2+y,-z
174 -1/2-y,-1/2-x,z
175 -1/2+x,-1/2-z,-y
176 -1/2-y,-1/2+x,-z
177 -1/2+x,-1/2-y,z
178 -1/2+z,-1/2+x,-y
179 -1/2+y,-1/2+x,z
180 -1/2-x,-1/2+z,-y
181 -1/2-z,-1/2+x,y
182 -1/2+x,-1/2+z,y
183 -1/2+z,-1/2-x,y
184 -1/2-x,-1/2-z,y
185 -1/2-y,-1/2-z,-x
186 -1/2+z,-1/2-y,x
187 -1/2+z,-1/2-y,-x
188 -1/2-z,-1/2-y,x
189 -1/2-y,-1/2+z,x
190 -1/2+z,-1/2+y,x
191 -1/2+y,-1/2-z,x
192 -1/2+y,-1/2+z,-x
_cell_length_a 26.343(5)
_cell_length_b 26.343(5)
_cell_length_c 26.343(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.21473(3) 0.50000(3) -0.28530
O1 O 0.3434(2) 0.5000(2) -0.15660
O2 O 0.18336(14) 0.25687(14) -0.05224(14)
C1 C 0.1780(2) 0.6780(2) -0.1130(3)
C2 C 0.2032(2) 0.2968(2) -0.0687(3)
C3 C 0.1994(2) 0.6345(3) -0.1345(2)
H1 H 0.1198(2) 0.3802(3) -0.2280(2)
O3 O 0.4247(10) 0.2267(26) 0.00000
Cu1MA Cu 0.21473(3) 0.21470(3) 0.00000
O2QF O 0.24313(14) 0.31664(14) -0.05224(14)
Cu1IA Cu 0.21473(3) 0.78530(3) 0.00000
Cu1LA Cu 0.28530(3) 0.71473(3) 0.00000
O2UB O 0.24313(14) 0.68336(14) -0.05224(14)
C2UB C 0.2032(2) 0.7032(2) -0.0687(3)
O2ZC O 0.18336(14) 0.74313(14) -0.05224(14)
C1NC C 0.1780(2) 0.6130(2) -0.1780(3)
C2IA C 0.2032(2) 0.5687(2) -0.2032(3)
O2IA O 0.18336(14) 0.55224(14) -0.24313(14)
Cu1GA Cu 0.28530(3) 0.28527(3) 0.00000
Cu1Q Cu 0.28530(3) 0.50000(3) -0.21473
O2GC O 0.31664(14) 0.55224(14) -0.25687(14)
O2LE O 0.25687(14) 0.55224(14) -0.31664(14)
O1Q O 0.1566(2) 0.5000(2) -0.34340
O2NA O 0.25687(14) 0.44776(14) -0.31664(14)
O2WF O 0.31664(14) 0.44776(14) -0.25687(14)
O2PC O 0.24313(14) 0.44776(14) -0.18336(14)
C2PC C 0.2032(2) 0.4313(2) -0.2032(3)
O2CE O 0.18336(14) 0.44776(14) -0.24313(14)
C1MA C 0.1780(2) 0.3870(2) -0.1780(3)
C3MA C 0.1994(2) 0.3655(3) -0.1345(2)
C1AC C 0.1780(2) 0.3220(2) -0.1130(3)
C3AC C 0.1345(2) 0.3006(3) -0.1345(2)
C1U C 0.1130(2) 0.3220(2) -0.1780(3)
C2Q C 0.0687(2) 0.2968(2) -0.2032(3)
O2GA O 0.05224(14) 0.31664(14) -0.24313(14)
Cu1SB Cu 0.00000(3) 0.28530(3) -0.28527
Cu1AB Cu 0.00000(3) 0.21473(3) -0.21470
O1SB O 0.0000(2) 0.1566(2) -0.15660
O2N O 0.05224(14) 0.18336(14) -0.25687(14)
O2AD O -0.05224(14) 0.18336(14) -0.25687(14)
O2S O -0.05224(14) 0.25687(14) -0.18336(14)
O2Q O 0.05224(14) 0.25687(14) -0.18336(14)
C3U C 0.1345(2) 0.3655(3) -0.1994(2)
H1PC H 0.1198(2) 0.2720(3) -0.1198(2)
H1Q H 0.2280(2) 0.3802(3) -0.1198(2)
O2BG O 0.24313(14) 0.55224(14) -0.18336(14)
C3Q C 0.1345(2) 0.6345(3) -0.1994(2)
C1Q C 0.1130(2) 0.6780(2) -0.1780(3)
C2U C 0.0687(2) 0.7032(2) -0.2032(3)
O2U O 0.05224(14) 0.74313(14) -0.18336(14)
Cu1FB Cu 0.00000(3) 0.78527(3) -0.21470
Cu1LB Cu 0.00000(3) 0.71470(3) -0.28527
O2BE O 0.05224(14) 0.68336(14) -0.24313(14)
C3LA C 0.1345(2) 0.6994(3) -0.1345(2)
H1IA H 0.1198(2) 0.7280(3) -0.1198(2)
H1UB H 0.1198(2) 0.6198(3) -0.2280(2)
H1U H 0.2280(2) 0.6198(3) -0.1198(2)
#END
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学无止境
4楼2018-09-20 04:16:43
 已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

stt_stt

新虫 (初入文坛)
引用回帖:
4楼: Originally posted by cluster8676 at 2018-09-20 04:16:43
自己用cif文件模拟一个就行了。


###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                          ...

小白一枚 求发一份MOF-199(HKUST-1)的XRD标准卡片txt文件 18801485972@163.com 十分感谢
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5楼2019-07-03 10:46:14
 已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

910928875

新虫 (初入文坛)
引用回帖:
4楼: Originally posted by cluster8676 at 2018-09-20 04:16:43
自己用cif文件模拟一个就行了。


###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                          ...

这个咋看呀
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6楼2023-08-17 11:19:03
 已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

kanmiaolucky

金虫 (正式写手)
用MS或者Chemdraw都可以模拟吧
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学以致用
7楼2023-08-30 08:07:51
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