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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
linhua0402313: 金币+2, 感谢老好似回帖交流，精神可嘉啊，辛苦了 2012-08-01 19:25:37
renshenglu0: 金币+50, ★★★★★最佳答案 2012-08-20 08:05:44
###########################################################################
#
# 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_QOBDEQ
_audit_creation_date 2001-07-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOBDEQ
_chemical_formula_sum 'C40 H39 B1 N2'
_chemical_formula_moiety
;
C16 H19 N2 1+,C24 H20 B1 1-
;
_journal_coden_Cambridge 603
_journal_volume 19
_journal_year 2000
_journal_page_first 263
_journal_name_full 'Jiegou Huaxue(Chin.J.Struct.Chem.) '
loop_
_publ_author_name
"Shu-Jin Li"
"De-Chun Zhang"
"Zhong-Lin Huang"
"Yan-Qiu Zhang"
"Kai-Bei Yu"
_chemical_name_systematic
;
4-(2-(4-Dimethylaminophenyl)ethenyl)-1-methylpyridinium tetraphenylborate
;
_chemical_melting_point 497.65
_cell_volume 3125.912
_exptl_crystal_colour 'brown-red'
_exptl_crystal_density_diffrn 1.187
_exptl_special_details
;
Melting point range 497.65-498.55K
;
_exptl_crystal_preparation 'dimethylformamide'
_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 0.0467
_refine_ls_wR_factor_gt 0.0467
_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 18.013(3)
_cell_length_b 10.821(2)
_cell_length_c 17.321(3)
_cell_angle_alpha 90
_cell_angle_beta 112.20(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
B 0.83
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.1689(2) 0.5331(3) 0.2997(2)
N2 N -0.6313(2) 1.0334(2) 0.4074(2)
C1 C -0.0998(2) 0.4588(3) 0.3019(2)
C2 C -0.2310(2) 0.4812(3) 0.3117(2)
C3 C -0.2937(2) 0.5523(4) 0.3114(2)
C4 C -0.2947(2) 0.6787(3) 0.2985(2)
C5 C -0.2305(2) 0.7263(3) 0.2847(2)
C6 C -0.1694(2) 0.6543(3) 0.2856(2)
C7 C -0.3568(2) 0.7719(3) 0.3056(2)
C8 C -0.4162(2) 0.7392(4) 0.3186(2)
C9 C -0.4747(2) 0.8240(3) 0.3362(2)
C10 C -0.5388(2) 0.7725(3) 0.3470(2)
C11 C -0.5896(2) 0.8393(3) 0.3694(2)
C12 C -0.5794(2) 0.9666(2) 0.3842(2)
C13 C -0.5141(2) 1.0210(3) 0.3731(2)
C14 C -0.4622(2) 0.9520(3) 0.3490(2)
C15 C -0.6956(2) 0.9743(3) 0.4231(2)
C16 C -0.6175(2) 1.1626(2) 0.4290(2)
B1 B 0.1955(2) 0.5333(2) 0.4004(2)
C17 C 0.1704(1) 0.3888(2) 0.4109(2)
C18 C 0.2073(2) 0.3185(2) 0.4812(2)
C19 C 0.1807(2) 0.2024(2) 0.4938(2)
C20 C 0.1150(2) 0.1513(2) 0.4346(2)
C21 C 0.0769(2) 0.2159(3) 0.3637(2)
C22 C 0.1040(2) 0.3318(2) 0.3526(2)
C23 C 0.2829(1) 0.5664(2) 0.4733(1)
C24 C 0.2963(2) 0.6648(2) 0.5279(2)
C25 C 0.3705(2) 0.6904(3) 0.5889(2)
C26 C 0.4350(2) 0.6184(3) 0.5980(2)
C27 C 0.4254(2) 0.5202(3) 0.5459(2)
C28 C 0.3509(2) 0.4950(2) 0.4849(2)
C29 C 0.1269(1) 0.6230(2) 0.4116(1)
C30 C 0.0868(1) 0.5954(2) 0.4639(2)
C31 C 0.0304(2) 0.6726(3) 0.4754(2)
C32 C 0.0116(2) 0.7829(2) 0.4343(2)
C33 C 0.0495(2) 0.8153(2) 0.3824(2)
C34 C 0.1060(2) 0.7371(2) 0.3718(2)
C35 C 0.1985(1) 0.5549(2) 0.3070(2)
C36 C 0.1293(2) 0.5565(2) 0.2347(2)
C37 C 0.1280(2) 0.5763(2) 0.1556(2)
C38 C 0.1979(2) 0.5978(2) 0.1447(2)
C39 C 0.2676(2) 0.5992(2) 0.2130(2)
C40 C 0.2678(2) 0.5778(2) 0.2923(2)
#END |
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