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data_CSD_CIF_BOXTET
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BOXTET
_chemical_formula_sum 'C18 H12 N6 O6 S2'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.71(3)
_cell_length_b 8.01(3)
_cell_length_c 15.28(3)
_cell_angle_alpha 102.2(2)
_cell_angle_beta 96.2(2)
_cell_angle_gamma 117.9(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
S 0.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.38420 0.53350 0.29110
C2 C 0.65140 0.59990 0.37240
C3 C 0.24290 0.19500 0.03100
C4 C 0.40810 0.21410 0.02100
C5 C -0.00920 0.35360 0.33420
C6 C 0.10180 0.55400 0.38630
C7 C 0.11380 0.69730 0.34370
C8 C 0.04560 0.63470 0.24110
C9 C -0.05240 0.43300 0.19270
C10 C -0.06690 0.29780 0.24730
C11 C 0.25510 0.34020 0.12240
C12 C 0.37490 0.64150 0.23310
C13 C 0.30430 0.53380 0.14040
C14 C 0.64370 0.46650 0.29420
C15 C 0.50890 0.26300 0.11500
C16 C 0.59480 0.26380 0.26840
C17 C 0.51610 0.15570 0.17710
C18 C 0.47800 0.57730 0.37790
N1 N -0.03180 0.18640 0.36210
N2 N 0.19460 0.64280 0.48150
N3 N 0.21710 0.88720 0.40570
N4 N 0.05020 0.75380 0.19400
N5 N -0.09840 0.42170 0.11070
N6 N -0.16440 0.07950 0.20150
O1 O 0.01490 0.16450 0.43700
O2 O 0.26440 0.83760 0.49180
O3 O 0.28040 1.04490 0.40180
O4 O -0.02770 0.62830 0.10630
O5 O -0.18070 0.28840 0.03810
O6 O -0.13550 0.01520 0.27510
S1 S 0.27600 0.28270 0.22360
S2 S 0.62230 0.51550 0.18500

data_CSD_CIF_BZOFOX
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BZOFOX
_chemical_formula_sum 'C6 N6 O6'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 6.923(1)
_cell_length_b 19.516(1)
_cell_length_c 6.518(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
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
C1 C 0.41650 0.09950 0.00000
C2 C 0.60090 0.07430 -0.06910
C3 C 0.68320 0.09500 -0.25540
C4 C 0.57820 0.14130 -0.38170
C5 C 0.39750 0.16930 -0.31870
C6 C 0.32160 0.14750 -0.12550
N1 N 0.32190 0.08510 0.16770
N2 N 0.72160 0.03170 0.02160
N3 N 0.85580 0.06760 -0.28430
N4 N 0.61530 0.16570 -0.56800
N5 N 0.32450 0.21060 -0.45450
N6 N 0.15880 0.16530 -0.02910
O1 O 0.15480 0.12520 0.16100
O2 O 0.71920 -0.00140 0.17870
O3 O 0.88960 0.02740 -0.11370
O4 O 0.74120 0.15910 -0.69340
O5 O 0.45330 0.21220 -0.61540
O6 O 0.02620 0.20350 -0.06560

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6Â¥: Originally posted by jerkwin at 2013-08-29 10:58:22
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7Â¥: Originally posted by cao8916 at 2013-08-29 13:19:41
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