data_2006029
_journal_name_full  'Acta Crystallographica'
_journal_year 1997
_journal_volume 	C53
_journal_page_first 	454
_journal_page_last 	455
_publ_section_title 	
;
1-Adeninium 2-Fluorobenzoate Monohydrate
;
_chemical_formula_moiety 	'C5 H6 N5 1+, C7 H4 F O2 1-, H2 O'
_chemical_formula_sum 	'C12 H12 F N5 O3'
_chemical_formula_weight 	293.27
_symmetry_cell_setting 	triclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_symmetry_space_group_name_H-M 	'P -1'
_cell_length_a 	7.2790(10)
_cell_length_b 	8.455(2)
_cell_length_c 	11.408(2)
_cell_angle_alpha 	67.730(10)
_cell_angle_beta 	85.150(10)
_cell_angle_gamma 	84.51(2)
_cell_volume 	645.9(2)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.508
_exptl_crystal_density_meas 	1.52
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.045
_refine_ls_wR_factor_obs 	0.1161
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1W 1 0.2154(2) 0.9548(2) 0.58429(13) 0.0534(4)
 H1W 1 0.1717(2) 1.0617(2) 0.60050(13) 0.071(2)
 H2W 1 0.1621(2) 0.8760(2) 0.64050(13) 0.071(2)
 N1A 1 0.0136(2) -0.2221(2) 0.11098(14) 0.0423(4)
 H1A 1 -0.0361(2) -0.2541(2) 0.05853(14) 0.071(2)
 C2A 1 -0.0813(3) -0.2290(3) 0.2189(2) 0.0461(5)
 H2A 1 -0.2008(3) -0.2645(3) 0.2300(2) 0.071(2)
 N3A 1 -0.0237(2) -0.1912(2) 0.31052(15) 0.0469(4)
 C4A 1 0.2595(2) -0.1223(2) 0.1758(2) 0.0392(4)
 C5A 1 0.1497(3) -0.1397(2) 0.2845(2) 0.0403(4)
 C6A 1 0.1864(2) -0.1657(2) 0.0832(2) 0.0382(4)
 N7A 1 0.2543(2) -0.0926(2) 0.35785(15) 0.0476(4)
 H7A 1 0.2230(2) -0.0909(2) 0.43176(15) 0.071(2)
 C8A 1 0.4167(3) -0.0493(3) 0.2919(2) 0.0492(5)
 H8A 1 0.5120(3) -0.0122(3) 0.3223(2) 0.071(2)
 N9A 1 0.4282(2) -0.0643(2) 0.1809(2) 0.0479(4)
 N10A 1 0.2723(2) -0.1554(2) -0.02589(15) 0.0495(4)
 H10A 1 0.2188(2) -0.1843(2) -0.07842(15) 0.071(2)
 H10B 1 0.3818(2) -0.1198(2) -0.04439(15) 0.071(2)
 O1B 1 0.1630(2) 0.3297(2) 0.02577(13) 0.0604(4)
 O2B 1 -0.0521(2) 0.2508(2) 0.18216(13) 0.0555(4)
 C7B 1 0.0965(3) 0.3111(2) 0.1376(2) 0.0432(4)
 C1B 1 0.2191(3) 0.3647(2) 0.2128(2) 0.0415(4)
 C2B 1 0.1621(3) 0.3831(3) 0.3265(2) 0.0460(5)
 F2B 1 -0.0164(2) 0.3634(2) 0.37031(12) 0.0683(4)
 C3B 1 0.2781(3) 0.4251(3) 0.3967(2) 0.0611(6)
 H3B 1 0.2352(3) 0.4362(3) 0.4725(2) 0.071(2)
 C4B 1 0.4594(3) 0.4506(3) 0.3535(2) 0.0668(7)
 H4B 1 0.5401(3) 0.4779(3) 0.4009(2) 0.071(2)
 C5B 1 0.5217(3) 0.4359(3) 0.2402(2) 0.0609(6)
 H5B 1 0.6437(3) 0.4548(3) 0.2104(2) 0.071(2)
 C6B 1 0.4023(3) 0.3933(3) 0.1724(2) 0.0493(5)
 H6B 1 0.4456(3) 0.3832(3) 0.0963(2) 0.071(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 O1W H1W . 1.01
 O1W H2W . 0.83
 N1A C2A . 1.344(2)
 N1A C6A . 1.358(2)
 N1A H1A . 0.86
 C2A N3A . 1.313(3)
 C2A H2A . 0.93
 N3A C5A . 1.347(2)
 C4A N9A . 1.379(2)
 C4A C5A . 1.384(2)
 C4A C6A . 1.400(3)
 C5A N7A . 1.362(2)
 C6A N10A . 1.320(2)
 N7A C8A . 1.349(3)
 N7A H7A . 0.86
 C8A N9A . 1.314(3)
 C8A H8A . 0.93
 N10A H10A . 0.86
 N10A H10B . 0.86
 O1B C7B . 1.283(2)
 O2B C7B . 1.227(2)
 C7B C1B . 1.495(3)
 C1B C6B . 1.387(3)
 C1B C2B . 1.389(3)
 C2B F2B . 1.354(2)
 C2B C3B . 1.367(3)
 C3B C4B . 1.376(3)
 C3B H3B . 0.93
 C4B C5B . 1.379(3)
 C4B H4B . 0.93
 C5B C6B . 1.367(3)
 C5B H5B . 0.93
 C6B H6B . 0.93
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 O1W 0.0611(9) -0.0130(7) 0.0117(6) 0.0646(9) -0.0265(7) 0.0399(7)
 N1A 0.0404(8) -0.0087(7) 0.0037(6) 0.0559(10) -0.0221(7) 0.0352(8)
 C2A 0.0406(10) -0.0087(9) 0.0078(8) 0.0572(12) -0.0214(9) 0.0423(10)
 N3A 0.0456(9) -0.0095(8) 0.0100(7) 0.0612(10) -0.0239(8) 0.0378(8)
 C4A 0.0366(9) -0.0049(8) 0.0050(7) 0.0477(10) -0.0175(8) 0.0345(9)
 C5A 0.0434(10) -0.0033(8) 0.0026(7) 0.0468(11) -0.0189(8) 0.0335(9)
 C6A 0.0391(9) -0.0025(8) 0.0033(7) 0.0446(10) -0.0160(7) 0.0314(9)
 N7A 0.0505(10) -0.0087(8) 0.0046(7) 0.0628(11) -0.0258(8) 0.0357(8)
 C8A 0.0469(11) -0.0112(10) 0.0003(9) 0.0639(13) -0.0255(10) 0.0427(10)
 N9A 0.0418(9) -0.0111(8) 0.0047(7) 0.0646(11) -0.0249(8) 0.0419(9)
 N10A 0.0451(9) -0.0162(8) 0.0113(7) 0.0750(12) -0.0291(8) 0.0359(8)
 O1B 0.0592(9) -0.0276(8) 0.0142(7) 0.0907(12) -0.0351(8) 0.0421(8)
 O2B 0.0529(9) -0.0233(8) 0.0071(6) 0.0794(11) -0.0258(7) 0.0395(7)
 C7B 0.0468(11) -0.0054(9) 0.0036(8) 0.0473(11) -0.0164(8) 0.0357(9)
 C1B 0.0477(11) -0.0049(8) 0.0014(8) 0.0400(10) -0.0154(8) 0.0374(9)
 C2B 0.0479(11) -0.0132(9) 0.0079(8) 0.0510(11) -0.0196(9) 0.0414(10)
 F2B 0.0598(8) -0.0314(7) 0.0225(6) 0.1015(11) -0.0502(8) 0.0618(8)
 C3B 0.0702(15) -0.0243(12) 0.0075(11) 0.076(2) -0.0329(11) 0.0480(12)
 C4B 0.067(2) -0.0226(13) -0.0067(12) 0.083(2) -0.0374(13) 0.0629(15)
 C5B 0.0448(12) -0.0110(11) 0.0046(10) 0.075(2) -0.0353(13) 0.0700(15)
 C6B 0.0483(11) -0.0067(9) 0.0061(9) 0.0551(12) -0.0268(10) 0.0500(11)