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wsht212:лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-05-11 21:50:28
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xiaowu787(½ð±Ò+3):лл£¡ 2010-05-09 20:57:17
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xiaowu787(½ð±Ò+3):лл£¡ 2010-05-09 20:57:17
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data_CSD_CIF_CTMTNA03 _audit_creation_date 2010-05-09 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD CTMTNA03 _chemical_formula_sum 'C3 H6 N6 O6' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 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 5 -x,-y,-z 6 -1/2+x,y,-1/2-z 7 x,-1/2-y,-1/2+z 8 -1/2-x,-1/2+y,z _cell_length_a 11.4195(8) _cell_length_b 10.5861(7) _cell_length_c 13.1401(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.96483(8) 0.36616(9) 1.02694(7) O2 O 0.85097(8) 0.24565(9) 1.11679(6) O3 O 0.81846(8) -0.03257(8) 1.07225(7) O4 O 0.93294(8) -0.10398(8) 0.95344(7) O5 O 1.06779(7) 0.06532(8) 0.73282(6) O6 O 1.09321(8) 0.26371(8) 0.77072(7) N1 N 0.81806(8) 0.26489(9) 0.94911(7) N2 N 0.79657(8) 0.04040(9) 0.91362(7) N3 N 0.93467(8) 0.16430(9) 0.82559(7) N4 N 0.88448(9) 0.29180(9) 1.03687(7) N5 N 0.85527(9) -0.03513(9) 0.98530(8) N6 N 1.03699(9) 0.16474(10) 0.77253(7) C1 C 0.74033(10) 0.15500(11) 0.95281(8) C2 C 0.87808(10) 0.28363(10) 0.85261(9) C3 C 0.85587(10) 0.05633(11) 0.81621(9) H1 H 0.6771(13) 0.1709(13) 0.9097(11) H2 H 0.7145(13) 0.1409(13) 1.0185(11) H3 H 0.8192(12) 0.3030(13) 0.8023(11) H4 H 0.9329(13) 0.3488(14) 0.8585(11) H5 H 0.7972(13) 0.0760(14) 0.7669(12) H6 H 0.8988(13) -0.0155(14) 0.8005(11) |

2Â¥2010-05-09 20:46:31
xiaowu787
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4Â¥2010-05-13 10:07:23









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