#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003794.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_2003794
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1689
_journal_page_last     1691
_publ_section_title
;
5-Amino-8-methyl-2-quinolone Monohydrate
;
_chemical_formula_moiety     'C10 H10 N2 O , H2 O'
_chemical_formula_sum     'C10 H12 N2 O2'
_chemical_formula_weight     192
_symmetry_cell_setting     orthorhombic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M     'P b c a'
_cell_length_a     20.320(3)
_cell_length_b     18.618(4)
_cell_length_c     5.095(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1927.65
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.33
_exptl_crystal_density_meas     1.32
_exptl_crystal_density_method     'flotation in water + KI'
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54184
_cell_measurement_reflns_used     20
_cell_measurement_theta_min     26
_cell_measurement_theta_max     54
_exptl_absorpt_coefficient_mu     0.73
_cell_measurement_temperature     294
_exptl_crystal_description     'needle'
_exptl_crystal_size_max     1.5
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.1
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'colourless'
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w-\q'
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_correction_T_min     0.72
_exptl_absorpt_correction_T_max     0.98
_diffrn_reflns_number     1725
_reflns_number_total     1323
_reflns_number_observed     1308
_reflns_observed_criterion     'F>3\s(F)'
_diffrn_reflns_av_R_equivalents     0.027
_diffrn_reflns_theta_max     60
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     5
_diffrn_standards_number     3
_diffrn_standards_interval_count     400
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     '11% loss'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.0540
_refine_ls_wR_factor_obs     0.0620
_refine_ls_goodness_of_fit_obs     1.22
_refine_ls_number_reflns     1308
_refine_ls_number_parameters     175
_refine_ls_hydrogen_treatment     'H atoms refined isotropically'
_refine_ls_weighting_scheme
;                    1/[\s^2^(F)+0.017460F^2^]
;
_refine_ls_shift/esd_max     0.007
_refine_diff_density_max     0.3075
_refine_diff_density_min     -0.2175
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    N(1) 0.5724(1) 0.9449(1) -0.1780(3) 3.0(1)
    C(2) 0.5476(1) 0.8998(1) 0.0058(4) 3.1(1)
    O(2) 0.4951(1) 0.9146(1) 0.1244(3) 3.9(1)
    C(3) 0.5849(1) 0.8355(1) 0.0537(4) 3.4(1)
    C(4) 0.6412(1) 0.8228(1) -0.0751(4) 3.0(1)
    C(5) 0.7244(1) 0.8580(1) -0.4155(4) 3.0(1)
    C(6) 0.7399(1) 0.9038(1) -0.6183(4) 3.2(1)
    C(7) 0.7010(1) 0.9627(1) -0.6728(4) 3.4(1)
    C(8) 0.6459(1) 0.9802(1) -0.5283(4) 3.0(1)
    C(8') 0.6071(1) 1.0468(1) -0.5884(5) 4.0(1)
    C(9) 0.6283(1) 0.9327(1) -0.3284(4) 2.8(1)
    C(10) 0.6656(1) 0.8707(1) -0.2714(4) 2.7(1)
    N(11) 0.7642(1) 0.7992(1) -0.3583(3) 3.4(1)
    O(12) 0.4087(1) 0.7903(1) 0.0940(4) 5.3(1)
    H(1) 0.550(3) 0.990(3) -0.171(12) 63(17)
    H(3) 0.571(3) 0.808(3) 0.170(12) 49(17)
    H(4) 0.663(3) 0.778(3) -0.038(12) 76(17)
    H(6) 0.776(3) 0.896(3) -0.739(12) 52(17)
    H(7) 0.720(3) 0.992(3) -0.810(12) 63(18)
    H(8')a 0.623(3) 1.071(3) -0.707(13) 73(17)
    H(8')b 0.600(3) 1.080(3) -0.455(13) 104(18)
    H(8')c 0.560(3) 1.030(3) -0.657(12) 110(18)
    H(11)a 0.804(3) 0.799(3) -0.446(12) 90(17)
    H(11)b 0.763(3) 0.783(3) -0.181(13) 76(18)
    H(12)a 0.414(3) 0.766(3) 0.290(13) 106(18)
    H(12)b 0.438(3) 0.832(3) 0.127(12) 89(17)