data_CSD_CIF_FESNEW
_audit_creation_date 1988-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FESNEW
_chemical_formula_sum 'C7 H6 N2 O5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
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 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.772(2)
_cell_length_b 12.645(2)
_cell_length_c 15.429(4)
_cell_angle_alpha 90
_cell_angle_beta 81.89(2)
_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
C1 C 0.8042(5) 0.5758(3) 0.0308(3)
C2 C 0.6935(5) 0.5233(3) 0.0899(3)
C3 C 0.6518(5) 0.5539(3) 0.1745(3)
C4 C 0.7246(5) 0.6430(3) 0.2017(3)
C5 C 0.8359(5) 0.6958(3) 0.1472(3)
C6 C 0.8729(5) 0.6632(4) 0.0620(3)
C7 C 0.9222(7) 0.6061(4) -0.1157(3)
N1 N 0.6165(5) 0.4279(3) 0.06221(22)
N2 N 0.6860(5) 0.6771(3) 0.29306(23)
O1 O 0.8343(4) 0.5403(3) -0.05116(18)
O2 O 0.6856(5) 0.3706(3) 0.00962(22)
O3 O 0.4864(4) 0.4137(3) 0.0939(3)
O4 O 0.5779(4) 0.6363(3) 0.33840(21)
O5 O 0.7647(5) 0.7461(4) 0.31846(24)
C8 C 0.2832(5) 0.0763(3) 0.1358(3)
C9 C 0.2325(5) 0.0045(3) 0.0776(3)
C10 C 0.2741(5) 0.0118(4) -0.0114(3)
C11 C 0.3695(5) 0.0921(3) -0.0426(3)
C12 C 0.4232(5) 0.1656(3) 0.0115(3)
C13 C 0.3786(5) 0.1577(3) 0.1007(3)
C14 C 0.2809(6) 0.1427(4) 0.2806(3)
N3 N 0.1298(5) -0.0821(3) 0.10823(24)
N4 N 0.4173(4) 0.0986(3) -0.13823(22)
O6 O 0.2376(4) 0.0628(3) 0.22154(17)
O7 O 0.0298(8) -0.1031(5) 0.0586(4)
O8 O 0.1187(11) -0.1118(6) 0.1833(4)
O9 O 0.3707(5) 0.0320(3) -0.18430(19)
O10 O 0.5033(4) 0.1701(3) -0.16522(20)
H1 H 0.56300 0.51300 0.22000
H2 H 0.90100 0.76100 0.17200
H3 H 0.95800 0.70300 0.01800
H4 H 0.89800 0.56900 -0.17800
H5 H 0.88500 0.68700 -0.11800
H6 H 1.04600 0.60300 -0.11800
H7 H 0.22800 -0.04400 -0.05600
H8 H 0.49400 0.23000 -0.01500
H9 H 0.43000 0.20900 0.14400
H10 H 0.24200 0.11000 0.34400
H11 H 0.22100 0.22000 0.28100
H12 H 0.40300 0.16000 0.28100

data_CSD_CIF_FESNEW01
_audit_creation_date 1993-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FESNEW01
_chemical_formula_sum 'C7 H6 N2 O5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 1 21/n'
_symmetry_Int_Tables_number 14
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 -x,-y,-z
4 -1/2+x,-1/2+y,-1/2-z
_cell_length_a 15.488(6)
_cell_length_b 8.813(3)
_cell_length_c 12.699(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 82.06(3)
_cell_formula_units_Z 8
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 0.3656(5) 0.2182(9) -0.0770(6)
C2 C 0.4226(5) 0.2688(9) -0.0044(5)
C3 C 0.5110(5) 0.2255(9) -0.0099(6)
C4 C 0.5426(5) 0.1295(9) -0.0918(6)
C5 C 0.4886(5) 0.0747(9) -0.1665(5)
C6 C 0.4009(5) 0.1205(9) -0.1570(6)
C7 C 0.2176(5) 0.2203(9) -0.1442(7)
O1 O 0.2784(3) 0.2647(6) -0.0639(4)
N1 N 0.3906(4) 0.3708(9) 0.0819(5)
N2 N 0.6387(4) 0.0857(8) -0.0953(5)
O2 O 0.4378(5) 0.4258(16) 0.1254(9)
O3 O 0.3189(4) 0.4016(10) 0.1051(5)
O4 O 0.6858(3) 0.1306(7) -0.0310(5)
O5 O 0.6648(4) -0.0031(7) -0.1695(4)
C8 C 0.9702(5) 0.1973(9) 0.0751(6)
C9 C 0.9101(5) 0.3070(9) 0.0231(6)
C10 C 0.8251(5) 0.3482(9) 0.0543(6)
C11 C 0.7973(5) 0.2753(9) 0.1419(6)
C12 C 0.8518(5) 0.1624(9) 0.1958(6)
C13 C 0.9377(5) 0.1264(9) 0.1643(6)
C14 C 1.1176(6) 0.0818(12) 0.1078(7)
O6 O 1.0513(3) 0.1661(6) 0.0393(4)
N3 N 0.9385(4) 0.3864(8) -0.0721(5)
N4 N 0.7082(4) 0.3134(8) 0.1766(6)
O7 O 0.9920(4) 0.3146(8) -0.1307(5)
O8 O 0.9057(5) 0.5149(7) -0.0875(5)
O9 O 0.6618(3) 0.4232(7) 0.1369(5)
O10 O 0.6822(4) 0.2363(8) 0.2467(6)

data_CSD_CIF_FESNEW02
_audit_creation_date 2008-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FESNEW02
_chemical_formula_sum 'C7 H6 N2 O5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
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 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 3.9793(9)
_cell_length_b 13.7592(11)
_cell_length_c 15.4453(14)
_cell_angle_alpha 90
_cell_angle_beta 90.887(11)
_cell_angle_gamma 90
_cell_formula_units_Z 4
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
C1 C 0.3656(4) 0.30515(14) 0.57674(11)
C2 C 0.4875(4) 0.24001(13) 0.51487(10)
C3 C 0.6231(4) 0.15209(13) 0.53769(10)
H1 H 0.70490 0.11010 0.49580
C4 C 0.6357(4) 0.12709(13) 0.62376(10)
C5 C 0.5184(5) 0.18889(16) 0.68647(11)
H2 H 0.52950 0.17090 0.74450
C6 C 0.3851(5) 0.27716(16) 0.66309(11)
H3 H 0.30670 0.31890 0.70560
C7 C 0.1180(6) 0.45796(18) 0.61303(16)
H4 H 0.03360 0.51530 0.58470
H5 H 0.29760 0.47550 0.65220
H6 H -0.05940 0.42770 0.64470
N1 N 0.4768(5) 0.26270(13) 0.42191(10)
N2 N 0.7838(5) 0.03388(13) 0.64841(12)
O1 O 0.2412(4) 0.39122(10) 0.54935(8)
O2 O 0.5171(12) 0.1945(3) 0.3673(2)
O3 O 0.4428(14) 0.3429(3) 0.3930(3)
O4? O 0.7143(12) 0.2392(4) 0.3836(3)
O5? O 0.2269(12) 0.3073(5) 0.3991(2)
O6 O 0.826(2) -0.0296(7) 0.5877(7)
O7? O 0.832(5) 0.0213(13) 0.7234(8)
O8? O 0.953(2) -0.0065(7) 0.5986(7)
O9 O 0.755(5) 0.0040(13) 0.7247(7)