data_2006117
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  602
_journal_page_last  605
_publ_section_title
;
\a and \b Phases of 4-Aminoquinoline-2-carboxylic Acid Monohydrate
;
loop_
_publ_author_name
 'Burd, Craig J.'
 'Dobson, Allison J.'
 'Gerkin, Roger E.'
_chemical_name_common  '4-aminoquinoline-2-carboxylic acid monohydrate '
_chemical_formula_moiety  'C10 H8 N2 O2. H2 O'
_chemical_formula_sum  'C10 H10 N2 O3'
_chemical_formula_iupac  'C10 H8 N2 O2, H2 O'
_chemical_formula_weight  206.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c '
loop_
_symmetry_equiv_pos_as_xyz
 '   +x, +y,+z'
 '   -x,1/2 +y,1/2 -z'
 '   -x,-y,-z'
 '   +x,1/2-y,1/2 +z'
_cell_length_a  7.3780(10)
_cell_length_b  7.3060(10)
_cell_length_c  16.8330(10)
_cell_angle_alpha  90
_cell_angle_beta  95.544(7)
_cell_angle_gamma  90
_cell_volume  903.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.516
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs   .045
_refine_ls_wR_factor_obs   .054
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 O1  .1780(2)  .1420(3)  .70011(9)  .0412(5) Uij ? ?
 O2  .4441(2)  .0991(3)  .64898(9)  .0428(5) Uij ? ?
 O3  -.2536(3)  .3639(3)  .67320(10)
   .0471(6) Uij ? ?
 N  .0144(2)  .2395(3)  .55814(10)  .0253(5) Uij ? ?
 N1  .2609(3)  .1582(3)  .35200(10)
  .0377(6) Uij ? ?
 C2  .1845(3)  .1740(3)  .56190(10)
  .0252(5) Uij ? ?
 C3  .2676(3)  .1462(3)  .49350(10)
  .0274(6) Uij ? ?
 C4  .1800(3)  .1892(3)  .41760(10)
  .0256(5) Uij ? ?
 C5  -.1014(3)  .3193(3)  .34270(10)
   .0301(6) Uij ? ?
 C6  -.2755(3)  .3835(3)  .34310(10)
   .0331(6) Uij ? ?
 C7  -.3547(3)  .3987(3)  .41490(10)
   .0338(6) Uij ? ?
 C8  -.2605(3)  .3519(3)  .48620(10)
   .0308(6) Uij ? ?
 C9  -.0818(3)  .2865(3)  .48670(10)
   .0235(5) Uij ? ?
 C10  -.0005(3)  .2666(3)  .41490(10)
 .0247(5) Uij ? ?
 C11  .2778(3)  .1344(3)  .64480(10)
   .0298(6) Uij ? ?
 H1  -.040(3)  .251(3)  .6030(10)
   .032(6) Uiso ? ?
 H3  .385(3)  .099(3)  .5010(10)
  .038(7) Uiso ? ?
 H5  -.050(3)  .303(3)  .2940(10)
   .043(7) Uiso ? ?
 H6  -.346(3)  .420(3)  .2910(10)
   .037(6) Uiso ? ?
 H7  -.476(3)  .441(3)  .4170(10)
   .043(7) Uiso ? ?
 H8  -.309(3)  .360(3)  .538(2)  .047(7) Uiso ? ?
 H1N  .369(3)  .101(3)  .3540(10)
   .044(7) Uiso ? ?
 H2N  .211(3)  .197(4)  .301(2)  .052(8) Uiso ? ?
 H1O  -.242(4)  .443(5)  .711(2)  .085(12) Uiso ? ?
 H2O  -.347(4)  .298(4)  .677(2)  .062(10) Uiso ? ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 O1  .0405(10)  .0610(10)
 .0221(8)  .0068(8)  .0046(7)  .0032(8)
 O2  .0307(9)  .0620(10)
   .0345(9)  .0114(8)  -.0046(7)  .0003(8)
 O3  .0500(10)
  .0590(10)
  .0324(10)  -.0040(10)
  .0059(8)  -.0026(9)
 N  .0250(9)  .0320(10)
  .0190(8)  .0014(8)  .0049(7)  -.0001(8)
 N1  .0320(10)
  .0530(10)
  .0280(10)
  .0119(10)  .0076(8)  -.0014(9)
 C2  .0260(10)
  .0240(10)
  .0250(10)
  -.0005(9)  .0011(8)  -.0007(8)
 C3  .0240(10)
  .0310(10)
  .0270(10)
  .0030(9)  .0022(8)  -.0004(9)
 C4  .0260(10)
  .0260(10)
  .0250(10)
  -.0008(9)  .0034(8)  -.0031(8)
 C5  .0310(10)
  .0380(10)
  .0220(10)
  .0003(10)  .0035(9)  -.0020(9)
 C6  .0310(10)
  .0390(10)
  .0280(10)
  .0030(10)
  -.0043(9)  -.0001(10)
 C7  .0250(10)
  .0380(10)
  .0380(10)
  .0056(10)  .0002(9)  -.0030(10)
 C8  .0280(10)
  .0380(10)
  .0270(10)
  .0039(10)  .0057(9)  -.0031(10)
 C9  .0251(10)  .0220(10)
 .0234(10)  -.0010(8)  -.0003(8)  -.0015(8)
 C10  .0240(10)
   .0250(10)
   .0250(10)
   -.0007(9)  .0036(8)  -.0022(8)
 C11  .0320(10)
   .0290(10)
   .0270(10)
   .0014(9)  -.0024(9)  -.0009(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 N C2 ? ? 1.339(2) no
 N C9 ? ? 1.380(2) no
 N1 C4 ? ? 1.325(3) yes
 C2 C3 ? ? 1.370(3) no
 C3 C4 ? ? 1.411(3) no
 C4 C10 ? ? 1.443(3) no
 C5 C6 ? ? 1.368(3) no
 C5 C10 ? ? 1.416(3) no
 C6 C7 ? ? 1.396(3) no
 C7 C8 ? ? 1.372(3) no
 C8 C9 ? ? 1.402(3) no
 C9 C10 ? ? 1.407(3) no
 C2 C11 ? ? 1.523(3) yes
 C11 O1 ? ? 1.243(3) yes
 C11 O2 ? ? 1.249(2) yes
 N H1 ? ?  .89(2) no
 C3 H3 ? ?  .93(2) no
 C5 H5 ? ?  .94(2) no
 C6 H6 ? ? 1.01(2) no
 C7 H7 ? ?  .95(2) no
 C8 H8 ? ?  .97(3) no
 N1 H1N ? ?  .90(3) no
 N1 H2N ? ?  .94(3) no
 O3 H1O ? ?  .86(4) no
 O3 H2O ? ?  .85(3) no