24小时热门版块排行榜

返回列表

当前主题已经存档。

qkzh3091

金虫 (小有名气)

应助: 2 (幼儿园)
金币: 926.1
散金: 648
红花: 1
帖子: 237
在线: 270.7小时
虫号: 559313
注册: 2008-05-16
性别: GG
专业: 无机材料化学

[交流] 【求助】[EMIM][Cl] Cif已有2人参与

[EMIM][Cl]化学式是[C6H11N2]+[Cl]-,下面是它的一些参数！请高手帮我把转成cif 文件，我的邮箱是qkzh2003@yahoo.com.cn
谢谢您帮助！

data_CSD_CIF_VEPFOL
_audit_creation_date 1991-01-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEPFOL
_chemical_formula_sum 'C6 H11 Cl1 N2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 10.087(1)
_cell_length_b 11.179(1)
_cell_length_c 28.733(4)
_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
Cl 0.99
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 0.834(3) 0.673(2) 0.5846(8)
C1 C 0.758(3) 0.742(3) 0.562(1)
N2 N 0.680(2) 0.800(2) 0.5907(7)
C2 C 0.701(3) 0.765(2) 0.6355(8)
C3 C 0.804(3) 0.680(3) 0.6325(9)
C4 C 0.944(3) 0.599(3) 0.568(1)
C5 C 0.913(4) 0.478(4) 0.568(1)
C6 C 0.581(3) 0.883(3) 0.577(1)
N3 N -0.065(2) 0.014(2) 0.4069(8)
C7 C -0.118(3) -0.054(3) 0.3799(9)
N4 N -0.072(2) -0.050(2) 0.3393(7)
C8 C 0.019(3) 0.047(3) 0.334(1)
C9 C 0.044(4) 0.078(3) 0.381(1)
C10 C -0.090(3) 0.052(3) 0.460(1)
C11 C 0.008(4) -0.032(3) 0.481(1)
C12 C -0.129(3) -0.121(3) 0.2984(9)
N5 N 0.752(3) 0.289(3) 0.341(1)
C13 C 0.813(3) 0.366(3) 0.3668(9)
N6 N 0.783(2) 0.340(2) 0.4104(7)
C14 C 0.685(3) 0.250(3) 0.4096(9)
C15 C 0.671(4) 0.217(3) 0.364(1)
C16 C 0.80700 0.25000 0.28500
C17 C 0.72300 0.27900 0.26200
C18 C 0.822(3) 0.398(2) 0.4538(9)
N7 N 0.642(2) -0.060(2) 0.1583(7)
C19 C 0.565(2) -0.001(2) 0.1866(8)
N8 N 0.482(2) 0.063(2) 0.1623(7)
C20 C 0.495(3) 0.043(3) 0.1169(9)
C21 C 0.589(3) -0.039(3) 0.115(1)
C22 C 0.764(3) -0.145(3) 0.167(1)
C23 C 0.714(3) -0.232(3) 0.197(1)
C24 C 0.390(3) 0.154(3) 0.184(1)
Cl1 Cl 0.2339(9) 0.7793(8) 0.5556(3)
Cl2 Cl 0.476(1) 0.9408(8) 0.7042(3)
Cl3 Cl -0.173(1) 0.8055(8) 1.0402(3)
Cl4 Cl -0.4661(1) 0.9774(8) 1.3019(3)

data_CSD_CIF_VEPFOL01
_audit_creation_date 2006-10-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEPFOL01
_chemical_formula_sum 'C6 H11 Cl1 N2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 10.0953(13)
_cell_length_b 11.0593(15)
_cell_length_c 28.587(4)
_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
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.53881(7) 0.57282(6) 0.20496(2)
Cl2 Cl 0.33531(6) 0.31208(6) 0.03776(2)
Cl3 Cl 0.27417(7) -0.23319(6) -0.05703(2)
Cl4 Cl 0.97910(7) -0.00970(6) 0.19926(2)
N1 N 0.15684(19) -0.54724(18) 0.15519(7)
C1 C -0.0997(3) -0.3359(3) 0.18322(10)
H1 H -0.10800 -0.35370 0.21670
H2 H -0.18580 -0.34670 0.16800
H3 H -0.06990 -0.25220 0.17910
C2 C 0.0858(2) -0.4835(2) 0.18543(8)
H4 H 0.09660 -0.48410 0.21840
N2 N -0.0025(2) -0.41869(17) 0.16208(7)
C3 C 0.0129(3) -0.4419(2) 0.11525(8)
H5 H -0.03720 -0.40750 0.09050
C4 C 0.1116(2) -0.5220(2) 0.11103(8)
H6 H 0.14430 -0.55530 0.08270
C5 C 0.2652(2) -0.6310(2) 0.16732(9)
H7 H 0.33680 -0.58580 0.18330
H8 H 0.30220 -0.66650 0.13840
C6 C 0.2162(3) -0.7309(2) 0.19893(11)
H9 H 0.28980 -0.78510 0.20660
H10 H 0.14640 -0.77660 0.18290
H11 H 0.18050 -0.69570 0.22780
C7 C 0.6820(2) 0.4087(2) 0.04471(8)
H12 H 0.58570 0.39740 0.04460
H13 H 0.72040 0.36990 0.01700
H14 H 0.70250 0.49530 0.04430
N3 N 0.7947(3) 0.3258(3) 0.15913(9)
C8 C 0.7267(5) 0.3956(4) 0.13056(12)
H15 H 0.67740 0.46480 0.13960
N4? N 0.7317(14) 0.2812(12) 0.1579(4)
C9? C 0.6770(16) 0.3635(15) 0.1302(5)
H16? H 0.60880 0.41860 0.13840
N5 N 0.7379(2) 0.35403(18) 0.08693(7)
C10 C 0.8218(2) 0.2567(2) 0.08777(9)
H17 H 0.85380 0.21360 0.06130
C11 C 0.8505(3) 0.2334(3) 0.13264(10)
H18 H 0.89970 0.16650 0.14420
C12 C 0.8004(4) 0.3393(4) 0.21016(13)
H19 H 0.76680 0.42030 0.21890
H20 H 0.89380 0.33390 0.22050
C13 C 0.7212(5) 0.2454(4) 0.23475(17)
H21 H 0.72960 0.25650 0.26860
H22 H 0.75390 0.16500 0.22610
H23 H 0.62790 0.25290 0.22570
C14? C 0.8167(19) 0.3009(18) 0.2354(8)
H24? H 0.79910 0.29010 0.26890
H25? H 0.83380 0.38650 0.22900
H26? H 0.89430 0.25290 0.22650
C15? C 0.7048(16) 0.2619(16) 0.2091(7)
H27? H 0.62550 0.30850 0.21860
H28? H 0.68750 0.17520 0.21520
N6 N 0.5679(2) 1.03665(19) 0.09359(7)
C16 C 0.6294(3) 0.8930(2) 0.20337(9)
H29 H 0.60490 0.80810 0.19860
H30 H 0.58720 0.92310 0.23200
H31 H 0.72580 0.89960 0.20630
C17 C 0.6283(3) 0.9562(2) 0.12010(9)
H32 H 0.69340 0.90040 0.10970
N7 N 0.58443(19) 0.96539(18) 0.16310(7)
C18 C 0.4914(3) 1.0553(3) 0.16449(9)
H33 H 0.44310 1.08140 0.19120
C19 C 0.4815(3) 1.0996(3) 0.12088(10)
H34 H 0.42470 1.16300 0.11090
C20 C 0.5866(3) 1.0529(3) 0.04274(9)
H35 H 0.68040 1.03760 0.03460
H36 H 0.56560 1.13750 0.03420
C21 C 0.5004(3) 0.9696(3) 0.01571(10)
H37 H 0.51380 0.98310 -0.01780
H38 H 0.40740 0.98480 0.02370
H39 H 0.52300 0.88570 0.02340
N8 N 0.1780(2) -0.1646(2) 0.08560(8)
C22 C 0.4364(3) -0.3820(3) 0.07554(13)
H40 H 0.40390 -0.42950 0.04900
H41 H 0.45490 -0.43610 0.10190
H42 H 0.51780 -0.33970 0.06660
C23 C 0.2538(3) -0.2375(3) 0.06096(10)
H43 H 0.24990 -0.24800 0.02800
N9 N 0.3355(2) -0.29332(19) 0.08931(7)
C24 C 0.3131(3) -0.2553(2) 0.13377(9)
H44 H 0.35870 -0.28100 0.16110
C25 C 0.2136(3) -0.1740(3) 0.1317(1)
H45 H 0.17570 -0.13150 0.15730
C26 C 0.0747(3) -0.0843(4) 0.06594(15)
H46 H 0.06780 -0.09830 0.03180
H47 H -0.01180 -0.10440 0.08020
C27 C 0.1048(4) 0.0439(3) 0.07452(13)
H48 H 0.03520 0.09430 0.06070
H49 H 0.19030 0.06420 0.06030
H50 H 0.10910 0.05860 0.10830

回复此楼