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fosmile

铁杆木虫 (正式写手)

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虫号: 442856
注册: 2007-10-27
性别: MM
专业: 光化学和辐射化学

[求助] 求cif文件，非热椭球的

上次求到了一个，实在搞不懂的是竟然是热椭球的。
谁能帮我找找看有没有非热椭球的单晶数据。
分子信息：
二苄叉丙酮
　　又称：联苯乙烯酮;
　　英文名：Dibenzylidene acetone;1,5-Diphenyl-1,4-pentadien-3-one;Distyryl ketone;Dibenzalacetone
　　分子式：C17H14O
　　分子量：234.30
　　CAS号：538-58-9
　　结构式：PhCH＝CH——COCH＝CHPh
下面这个是上次找到的，如果是一样的就不用了。

###########################################################################
#
#                Cambridge Crystallographic Data Centre
#                               CCDC
#
###########################################################################
#
#  This CIF contains data generated directly from an entry in the Cambridge
#  Structural Database and will include bibliographic, chemical, crystal,
#  experimental, refinement, and atomic coordinate data, as available.
#
#  Copyright  2012  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_EXIRIM
_audit_creation_date 2004-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EXIRIM
_database_code_depnum_ccdc_archive 'CCDC 187857'
_chemical_formula_sum 'C17 H14 O1'
_chemical_formula_moiety
;
C17 H14 O1
;
_journal_coden_Cambridge 316
_journal_volume 288
_journal_year 2003
_journal_page_first 241
_journal_name_full 'Chem.Phys. '
loop_
_publ_author_name
"I.Turowska-Tyrk"
_chemical_name_systematic
;
1,5-Diphenyl-1,4-pentadien-3-one
;
_cell_volume 1300.209
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.197
_exptl_special_details
;
UV/Vis irradiated product after 12 mins
A study of the loss of crystallinity d
uring irradiation

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 293
_refine_special_details
;
The structure is disordered with atoms refined with occupancy 0.49.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0716
_refine_ls_wR_factor_gt 0.0716
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -x,y,-1/2-z
7 -1/2-x,-1/2-y,-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 28.386(8)
_cell_length_b 5.8216(12)
_cell_length_c 8.0233(14)
_cell_angle_alpha 90
_cell_angle_beta 101.29(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1? C 0.6032(5) -0.352(2) 0.573(2)
H1? H 0.57120 -0.39770 0.55170
C2? C 0.6376(5) -0.493(2) 0.530(2)
H2? H 0.62880 -0.63330 0.47730
C3? C 0.6851(5) -0.427(2) 0.5638(19)
H3? H 0.70850 -0.52180 0.53360
C4? C 0.6979(4) -0.218(2) 0.643(2)
H4? H 0.73010 -0.17630 0.67080
C5? C 0.6635(4) -0.0742(19) 0.6820(19)
H5? H 0.67230 0.06860 0.73030
C6? C 0.6162(3) -0.1400(16) 0.6494(18)
C7? C 0.57982(15) 0.0092(7) 0.6964(5)
H6? H 0.58730 0.16080 0.72710
C8? C 0.53739(18) -0.0675(13) 0.6957(10)
H7? H 0.52970 -0.21760 0.66090
C9? C 0.50000 0.0810(18) 0.75000
O1? O 0.50000 0.2871(19) 0.75000
C10 C 0.6110(4) -0.412(2) 0.558(2)
H8 H 0.58410 -0.50350 0.52200
C11 C 0.6547(4) -0.4785(19) 0.5259(19)
H9 H 0.65730 -0.61500 0.46820
C12 C 0.6946(4) -0.345(2) 0.5786(18)
H10 H 0.72430 -0.39270 0.56000
C13 C 0.6904(4) -0.140(2) 0.659(2)
H11 H 0.71710 -0.04460 0.68870
C14 C 0.6469(4) -0.074(2) 0.696(2)
H12 H 0.64470 0.06100 0.75630
C15 C 0.6066(3) -0.2080(17) 0.6437(16)
C16 C 0.5600(3) -0.1506(11) 0.6812(9)
H13 H 0.53900 -0.27370 0.67730
C17 C 0.5433(2) 0.0443(13) 0.7190(8)
H14 H 0.56760 0.15370 0.73030
C18 C 0.50000 0.1525(17) 0.75000
O2 O 0.50000 0.3589(17) 0.75000
C17E* C 0.4567(2) 0.0443(13) 0.7810(8)
C16E* C 0.4400(3) -0.1506(11) 0.8188(9)
C15E* C 0.3934(3) -0.2080(17) 0.8563(16)
C10E* C 0.3890(4) -0.412(2) 0.942(2)
H8E* H 0.41590 -0.50350 0.97800
C11E* C 0.3453(4) -0.4785(19) 0.9741(19)
H9E* H 0.34270 -0.61500 1.03180
C12E* C 0.3054(4) -0.345(2) 0.9214(18)
H10E* H 0.27570 -0.39270 0.94000
C13E* C 0.3096(4) -0.140(2) 0.841(2)
H11E* H 0.28290 -0.04460 0.81130
C14E* C 0.3531(4) -0.074(2) 0.804(2)
H12E* H 0.35530 0.06100 0.74370
H13E* H 0.46100 -0.27370 0.82270
H14E* H 0.43240 0.15370 0.76970
#END

[ Last edited by fosmile on 2012-3-30 at 09:49 ]

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