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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
yuleng: 金币+10, ★★★很有帮助, 谢谢了。伤心，作者也是2010年才发的。那既然发了，那我该怎么办捏？能不能再写啊，投国内有木希望呢？ 2012-08-08 16:54:42
和下面这个很像。
你自己看看吧。
###########################################################################
#
# 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 2011 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_CUASPR02
_audit_creation_date 2011-02-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CUASPR02
_database_code_depnum_ccdc_archive 'CCDC 789077'
_chemical_formula_sum 'C18 H14 Cu1 O8'
_chemical_formula_moiety
;
(C18 H14 Cu1 O8)n
;
_journal_coden_Cambridge 9
_journal_volume 49
_journal_year 2010
_journal_page_first 6443
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"N.Bouhmaida"
"M.A.Mendez-Rojas"
"A.Perez-Benitez"
"G.Merino"
"B.Fraisse"
"N.E.Ghermani"
_chemical_name_systematic
;
catena-((\m~3~-Aspirinato)-(\m~2~-aspirinato)-copper(ii))
;
_chemical_name_common
;
catena-((mu!3$-Acetylsalicylate)-(mu!2$-acetylsalicylate)-copper(ii))
;
_cell_volume 1736.184
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.61
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0157
_refine_ls_wR_factor_gt 0.0157
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.1606(3)
_cell_length_b 10.3474(4)
_cell_length_c 20.7708(5)
_cell_angle_alpha 90
_cell_angle_beta 98.152(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.10
O 0.92
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.145766(1) -0.53395 0.02894
O1 O 0.33888(4) -0.19051(3) 0.14475(2)
O2 O 0.60842(4) -0.73994(3) 0.09487(2)
O3 O 0.16901(4) -0.35782(3) 0.06276(2)
O4 O 0.39289(4) -0.60396(3) 0.07354(2)
O5 O -0.08263(4) -0.29991(3) 0.01322(2)
O6 O 0.77788(4) -0.52537(3) 0.05135(1)
O7 O 1.03138(4) -0.57883(3) 0.10259(2)
O8 O 0.18927(6) -0.30237(4) 0.20930(2)
C1 C 0.66241(5) -0.68055(4) 0.15480(2)
C2 C 0.80213(5) -0.60140(4) 0.15886(2)
C3 C 0.05116(5) -0.27824(3) 0.05042(2)
C4 C 0.87666(5) -0.56651(3) 0.09945(2)
C5 C -0.05796(5) -0.05630(4) 0.06472(2)
C6 C 0.86924(5) -0.55134(4) 0.21941(2)
C7 C 0.58884(5) -0.71025(4) 0.20906(2)
C8 C 0.20520(5) -0.10920(4) 0.12619(2)
C9 C 0.06879(5) -0.14718(3) 0.08136(2)
C10 C 0.48082(5) -0.68685(4) 0.05505(2)
C11 C 0.46858(6) -0.74290(5) -0.01163(2)
C12 C 0.21595(6) 0.01463(4) 0.15230(2)
C13 C -0.04805(6) 0.06777(4) 0.09063(2)
C14 C 0.65478(6) -0.65736(5) 0.26901(2)
C15 C 0.46091(7) -0.37805(5) 0.19461(3)
C16 C 0.31446(6) -0.29071(4) 0.18517(2)
C17 C 0.09010(7) 0.10392(4) 0.13421(2)
C18 C 0.79439(6) -0.57822(5) 0.27418(2)
H1 H -0.148(1) 0.1356(9) 0.0767(5)
H2 H -0.164(1) -0.0838(8) 0.0301(4)
H3 H 0.594(1) -0.6785(10) 0.3102(4)
H4 H 0.481(1) -0.7692(9) 0.2044(4)
H5 H 0.978(1) -0.4898(9) 0.2219(4)
H6 H 0.840(1) -0.5397(9) 0.3218(4)
H7 H 0.323(1) 0.0375(10) 0.1880(5)
H8 H 0.102(1) 0.2018(9) 0.1553(5)
H9 H 0.355(1) -0.7175(10) -0.0382(5)
H10 H 0.481(1) -0.846(1) -0.0065(5)
H11 H 0.572(1) -0.7092(10) -0.0314(5)
H12 H 0.431(2) -0.458(1) 0.2259(7)
H13 H 0.484(2) -0.407(1) 0.1487(7)
H14 H 0.559(2) -0.332(2) 0.2197(7)
Cu1B Cu -0.145766(1) -0.46605 -0.02894
Cu1B* Cu 0.854234(1) -0.46605 -0.02894
Cu1* Cu 1.145766(1) -0.53395 0.02894
O5B O 0.08263(4) -0.70009(3) -0.01322(2)
O6B O 0.22212(4) -0.47463(3) -0.05135(1)
O7* O 0.03138(4) -0.57883(3) 0.10259(2)
#END |
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