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★ ★
wsht212(金币+2):谢谢交流，希望常来！ 2010-05-06 08:25:03
coozel(金币+5): 2010-05-06 11:59:05
data_BIUREA
_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 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 x,-y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 15.780(2)
_cell_length_b 4.637(1)
_cell_length_c 9.331(1)
_cell_angle_alpha 90
_cell_angle_beta 133.84(1)
_cell_angle_gamma 90
_cell_volume 492.464
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.09950 0.19220 -0.49870
H1 H -0.02940 0.50170 -0.66420
H2 H 0.14710 -0.00940 -0.61480
H3 H 0.21760 -0.10900 -0.40330
N1 N 0.00760 0.33460 -0.66720
N2 N 0.16010 0.01090 -0.50860
O1 O 0.12060 0.23250 -0.34420
N1B* N -0.00760 0.33460 -0.83280
C1B* C -0.09950 0.19220 -1.00130
H1B* H 0.02940 0.50170 -0.83580
N2B* N -0.16010 0.01090 -0.99140
O1B* O -0.12060 0.23250 -1.15580
H2B* H -0.14710 -0.00940 -0.88520
H3B* H -0.21760 -0.10900 -1.09670
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