#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003770.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_2003770
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1707
_journal_page_last     1709
_publ_section_title
;
Salicylaldehyde Semicarbazone--Acetic Acid Hydrogen-Bonded Complex
;
_chemical_formula_moiety     'C8 H9 N3 O2 , C2 H4 O2'
_chemical_formula_sum     'C10 H13 N3 O4'
_chemical_formula_weight     239.23
_symmetry_cell_setting     monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a     7.182(1)
_cell_length_b     8.947(1)
_cell_length_c     18.277(2)
_cell_angle_alpha     90
_cell_angle_beta     91.89(1)
_cell_angle_gamma     90
_cell_volume     1173.8(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.354
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     40
_cell_measurement_theta_min     10
_cell_measurement_theta_max     11
_exptl_absorpt_coefficient_mu     0.11
_cell_measurement_temperature     293
_exptl_crystal_description     'plates'
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.19
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'colorless'
_chemical_compound_source     'synthesis'
_diffrn_measurement_device     'Seimens P3m/V'
_diffrn_measurement_method     '\w'
_exptl_absorpt_correction_type     'analytical'
_exptl_absorpt_correction_T_min     0.962
_exptl_absorpt_correction_T_max     0.986
_diffrn_reflns_number     3115
_reflns_number_total     2711
_reflns_number_observed     1309
_reflns_observed_criterion     F>4\s(F)
_diffrn_reflns_av_R_equivalents     0.012
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     4
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     1
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.042
_refine_ls_wR_factor_obs     0.041
_refine_ls_goodness_of_fit_obs     1.19
_refine_ls_number_reflns     1309
_refine_ls_number_parameters     198
_refine_ls_hydrogen_treatment     'refall except methyl H atom'
_refine_ls_weighting_scheme     '1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_shift/esd_max     0.001
_refine_diff_density_max     0.12
_refine_diff_density_min     -0.19
_refine_ls_extinction_method     ?
_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_U_iso_or_equiv
    O2 .3581(3) .4840(2) .33965(9) .0683(8)
    O8a -.0242(3) -.0740(2) .40836(8) .0530(6)
    N8b .1206(4) .0580(3) .32124(12) .0605(10)
    O9a .0698(3) -.2661(2) .24866(10) .0732(8)
    O9b -.1086(3) -.3203(2) .34046(10) .0687(8)
    N7 .1864(3) .2779(2) .42151(10) .0406(7)
    N8 .1075(3) .1430(2) .43959(11) .0487(8)
    C1 .2754(3) .5222(3) .46468(12) .0388(8)
    C2 .3502(4) .5715(3) .39979(12) .0458(9)
    C3 .4231(5) .7148(3) .3950(2) .0612(11)
    C4 .4206(4) .8087(3) .4540(2) .0640(12)
    C5 .3481(4) .7625(3) .5187(2) .0600(11)
    C6 .2776(4) .6209(3) .5239(2) .0501(10)
    C7 .1979(3) .3738(3) .47329(13) .0410(8)
    C8 .0658(3) .0377(3) .38916(12) .0433(9)
    C9 -.0372(4) -.3490(3) .27748(14) .0540(10)
    C10 -.0993(5) -.4960(3) .2465(2) .087(2)
    H2 .308(4) .394(4) .348(2) .105(13)
    H8a .096(5) -.016(4) .291(2) .108(13)
    H8b .199(4) .137(3) .3117(14) .068(9)
    H9b -.056(5) -.225(4) .362(2) .112(12)
    H8 .075(3) .130(3) .4845(14) .054(7)
    H3 .486(4) .739(3) .350(2) .086(10)
    H4 .473(4) .905(3) .4492(13) .066(8)
    H5 .354(3) .829(3) .5599(14) .064(8)
    H6 .235(3) .585(2) .5674(12) .047(7)
    H7 .153(3) .349(2) .5205(12) .046(6)
    H101 -.0903 -.49235 .19421 .08
    H102 -.01873 -.57295 .26591 .08
    H103 -.22551 -.51729 .2587 .08
    H104 -.13561 -.56193 .28489 .08
    H105 -.20237 -.48178 .21241 .08
    H106 .00344 -.53889 .22152 .08
_cod_database_code 2003770