#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013979.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2013979
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o281
_journal_page_last  o283
_publ_section_title
;
Enoxacin trihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Parvez, Masood'
  'Arayne, Saeed'
  'Sultana, Najma'
  'Siddiqi, Ahsan Zamir'
_chemical_name_common
;
Enoxacin
;
_chemical_formula_moiety  'C15 H17 F N4 O3 , 3H2 O'
_chemical_formula_sum  'C15 H23 F N4 O6'
_chemical_formula_iupac  'C15 H17 F N4 O3 , 3H2 O'
_chemical_formula_weight  374.37
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.618(3)
_cell_length_b  7.2963(13)
_cell_length_c  18.316(5)
_cell_angle_alpha  90.00
_cell_angle_beta  108.282(12)
_cell_angle_gamma  90.00
_cell_volume  1728.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.439
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  F1 0.29770(6) 0.27964(12) 0.53436(4) 0.0289(2) Uani d . 1 . . F
  O1 0.67934(7) 0.19112(14) 0.66058(5) 0.0257(2) Uani d . 1 . . O
  O2 0.91105(7) 0.03255(13) 0.56589(5) 0.0258(2) Uani d . 1 . . O
  O5 1.06737(9) 0.22321(15) 0.53753(7) 0.0332(3) Uani d . 1 . . O
  H051 1.0188(18) 0.155(3) 0.5526(13) 0.064(6) Uiso d . 1 . . H
  H052 1.0873(18) 0.152(3) 0.5065(14) 0.065(7) Uiso d . 1 . . H
  O6 0.89926(10) 0.40362(17) 0.42202(7) 0.0435(3) Uani d . 1 . . O
  H061 0.9024(17) 0.521(4) 0.4338(13) 0.066(7) Uiso d . 1 . . H
  H062 0.953(2) 0.345(4) 0.4603(15) 0.083(8) Uiso d . 1 . . H
  O3 0.89070(7) 0.18629(14) 0.66493(5) 0.0268(2) Uani d . 1 . . O
  N1 0.62254(8) 0.18047(14) 0.42644(6) 0.0184(2) Uani d . 1 . . N
  N2 0.44810(8) 0.23710(14) 0.40407(6) 0.0180(2) Uani d . 1 . . N
  N3 0.27088(8) 0.27278(14) 0.37190(6) 0.0190(2) Uani d . 1 . . N
  N4 0.08989(9) 0.36270(16) 0.24593(7) 0.0234(3) Uani d . 1 . . N
  H41 0.1121(14) 0.479(3) 0.2330(10) 0.042(5) Uiso d . 1 . . H
  H42 0.0214(16) 0.336(3) 0.2116(11) 0.045(5) Uiso d . 1 . . H
  O4 0.17460(8) 0.67580(13) 0.20501(6) 0.0266(2) Uani d . 1 . . O
  H041 0.1484(17) 0.758(3) 0.1656(13) 0.054(6) Uiso d . 1 . . H
  H042 0.2061(18) 0.736(3) 0.2489(13) 0.057(6) Uiso d . 1 . . H
  C1 0.71860(10) 0.15107(17) 0.47545(7) 0.0183(3) Uani d . 1 . . C
  C2 0.74411(9) 0.15115(16) 0.55405(7) 0.0174(3) Uani d . 1 . . C
  C3 0.66554(9) 0.18642(16) 0.59000(7) 0.0178(3) Uani d . 1 . . C
  C4 0.56202(9) 0.21544(16) 0.53554(7) 0.0172(2) Uani d . 1 . . C
  C5 0.47566(10) 0.24360(17) 0.56079(7) 0.0192(3) Uani d . 1 . . C
  C6 0.38046(10) 0.26461(17) 0.50840(7) 0.0197(3) Uani d . 1 . . C
  C7 0.36631(9) 0.26157(16) 0.42782(7) 0.0174(3) Uani d . 1 . . C
  C8 0.54200(9) 0.21219(15) 0.45582(7) 0.0166(2) Uani d . 1 . . C
  C9 0.60532(11) 0.18860(19) 0.34258(7) 0.0231(3) Uani d . 1 . . C
  C10 0.60074(14) 0.3837(2) 0.31392(9) 0.0346(4) Uani d . 1 . . C
  C11 0.85649(9) 0.11979(17) 0.59828(7) 0.0189(3) Uani d . 1 . . C
  C12 0.19312(10) 0.40322(18) 0.38136(8) 0.0230(3) Uani d . 1 . . C
  C13 0.08697(10) 0.3612(2) 0.32636(8) 0.0241(3) Uani d . 1 . . C
  C14 0.16531(11) 0.2232(2) 0.23734(8) 0.0266(3) Uani d . 1 . . C
  C15 0.27263(10) 0.26361(19) 0.29235(8) 0.0237(3) Uani d . 1 . . C
  H1 0.7706(12) 0.133(2) 0.4508(8) 0.020(4) Uiso d . 1 . . H
  H5 0.4829(13) 0.246(2) 0.6137(10) 0.029(4) Uiso d . 1 . . H
  H9A 0.6615(12) 0.119(2) 0.3338(8) 0.023(4) Uiso d . 1 . . H
  H9B 0.5389(14) 0.121(2) 0.3164(10) 0.035(4) Uiso d . 1 . . H
  H10A 0.6620(16) 0.451(3) 0.3421(11) 0.052(6) Uiso d . 1 . . H
  H10B 0.5983(14) 0.383(3) 0.2597(12) 0.049(5) Uiso d . 1 . . H
  H10C 0.5383(15) 0.449(3) 0.3179(10) 0.045(5) Uiso d . 1 . . H
  H12A 0.1904(13) 0.399(2) 0.4336(10) 0.033(4) Uiso d . 1 . . H
  H12B 0.2137(11) 0.531(2) 0.3700(8) 0.024(4) Uiso d . 1 . . H
  H13A 0.0643(13) 0.241(2) 0.3359(9) 0.028(4) Uiso d . 1 . . H
  H13B 0.0369(12) 0.457(2) 0.3308(9) 0.030(4) Uiso d . 1 . . H
  H14A 0.1411(13) 0.098(2) 0.2476(9) 0.032(4) Uiso d . 1 . . H
  H14B 0.1658(13) 0.228(2) 0.1862(10) 0.026(4) Uiso d . 1 . . H
  H15A 0.3195(12) 0.164(2) 0.2887(9) 0.024(4) Uiso d . 1 . . H
  H15B 0.2999(12) 0.380(2) 0.2794(9) 0.026(4) Uiso d . 1 . . H
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
  F1 0.0160(4) 0.0485(5) 0.0229(4) 0.0049(3) 0.0072(3) -0.0009(3)
  O1 0.0180(5) 0.0418(6) 0.0149(4) -0.0010(4) 0.0018(4) 0.0002(4)
  O2 0.0177(5) 0.0321(5) 0.0266(5) 0.0041(4) 0.0056(4) -0.0033(4)
  O5 0.0354(6) 0.0288(5) 0.0396(6) -0.0055(4) 0.0176(5) -0.0084(4)
  O6 0.0525(8) 0.0321(6) 0.0329(6) -0.0033(5) -0.0055(5) -0.0062(5)
  O3 0.0159(5) 0.0368(6) 0.0220(5) 0.0045(4) -0.0022(4) -0.0063(4)
  N1 0.0146(5) 0.0249(5) 0.0146(5) 0.0002(4) 0.0029(4) -0.0002(4)
  N2 0.0140(5) 0.0206(5) 0.0171(5) 0.0006(4) 0.0016(4) 0.0003(4)
  N3 0.0136(5) 0.0231(5) 0.0171(5) 0.0035(4) 0.0000(4) -0.0012(4)
  N4 0.0146(5) 0.0250(6) 0.0249(6) -0.0019(4) -0.0021(4) 0.0043(4)
  O4 0.0291(6) 0.0269(5) 0.0210(5) -0.0038(4) 0.0040(4) 0.0005(4)
  C1 0.0132(6) 0.0210(6) 0.0197(6) -0.0001(4) 0.0036(5) -0.0003(4)
  C2 0.0132(6) 0.0194(6) 0.0171(6) -0.0001(4) 0.0011(5) 0.0001(4)
  C3 0.0157(6) 0.0189(6) 0.0167(6) -0.0012(4) 0.0018(5) -0.0001(4)
  C4 0.0149(6) 0.0182(6) 0.0164(6) -0.0008(4) 0.0020(5) -0.0004(4)
  C5 0.0186(6) 0.0229(6) 0.0155(6) -0.0002(5) 0.0042(5) -0.0013(4)
  C6 0.0151(6) 0.0242(6) 0.0206(6) 0.0010(5) 0.0065(5) -0.0017(5)
  C7 0.0149(6) 0.0163(6) 0.0187(6) 0.0000(4) 0.0018(5) -0.0009(4)
  C8 0.0140(6) 0.0175(6) 0.0166(6) 0.0001(4) 0.0024(5) -0.0002(4)
  C9 0.0195(7) 0.0341(7) 0.0145(6) 0.0019(5) 0.0035(5) -0.0025(5)
  C10 0.0424(10) 0.0414(9) 0.0226(7) 0.0074(7) 0.0139(7) 0.0078(6)
  C11 0.0153(6) 0.0185(6) 0.0212(6) 0.0005(4) 0.0034(5) 0.0023(4)
  C12 0.0158(6) 0.0254(7) 0.0244(7) 0.0054(5) 0.0016(5) -0.0024(5)
  C13 0.0141(6) 0.0284(7) 0.0267(7) 0.0014(5) 0.0018(5) 0.0038(5)
  C14 0.0216(7) 0.0308(7) 0.0216(7) 0.0014(5) -0.0017(5) -0.0025(5)
  C15 0.0176(6) 0.0314(7) 0.0186(6) 0.0033(5) 0.0006(5) -0.0002(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  F1 C6 . 1.3581(15) y
  O1 C3 . 1.2471(16) y
  O2 C11 . 1.2593(16) y
  O5 H051 . 0.94(2) n
  O5 H052 . 0.87(3) n
  O6 H061 . 0.88(3) n
  O6 H062 . 0.94(3) n
  O3 C11 . 1.259(2) y
  N1 C1 . 1.351(2) y
  N1 C8 . 1.384(2) y
  N1 C9 . 1.481(2) y
  N2 C7 . 1.329(2) y
  N2 C8 . 1.344(2) y
  N3 C7 . 1.382(2) y
  N3 C15 . 1.466(2) y
  N3 C12 . 1.474(2) y
  N4 C13 . 1.486(2) y
  N4 C14 . 1.489(2) y
  N4 H41 . 0.96(2) n
  N4 H42 . 0.97(2) n
  O4 H041 . 0.92(2) n
  O4 H042 . 0.90(2) n
  C1 C2 . 1.371(2) n
  C1 H1 . 0.96(2) n
  C2 C3 . 1.445(2) n
  C2 C11 . 1.508(2) n
  C3 C4 . 1.465(2) n
  C4 C8 . 1.399(2) n
  C4 C5 . 1.407(2) n
  C5 C6 . 1.358(2) n
  C5 H5 . 0.94(2) n
  C6 C7 . 1.428(2) n
  C9 C10 . 1.512(2) n
  C9 H9A . 0.97(2) n
  C9 H9B . 1.01(2) n
  C10 H10A . 0.97(2) n
  C10 H10B . 0.98(2) n
  C10 H10C . 1.00(2) n
  C12 C13 . 1.512(2) n
  C12 H12A . 0.97(2) n
  C12 H12B . 1.02(2) n
  C13 H13A . 0.96(2) n
  C13 H13B . 1.00(2) n
  C14 C15 . 1.521(2) n
  C14 H14A . 1.01(2) n
  C14 H14B . 0.94(2) n
  C15 H15A . 0.98(2) n
  C15 H15B . 0.99(2) n
_cod_database_code 2013979