#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$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/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003770
loop_
_publ_author_name
'Abboud, K. A.'
'Summers, S. P.'
'Palenik, G. J.'
_publ_section_title
;
 Salicylaldehyde Semicarbazone--Acetic Acid Hydrogen-Bonded Complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1707
_journal_page_last               1709
_journal_paper_doi               10.1107/S0108270195002113
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C8 H9 N3 O2 , C2 H4 O2'
_chemical_formula_sum            'C10 H13 N3 O4'
_chemical_formula_weight         239.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.182(1)
_cell_length_b                   8.947(1)
_cell_length_c                   18.277(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1173.8(2)
_diffrn_measurement_device       'Seimens P3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3115
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    'refall except methyl H atom'
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1309
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1309
_reflns_number_total             2711
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cr1161.cif
_cod_data_source_block           cr1161a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003770
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
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N8 N7 C7 115.3(2) yes
C8 N8 N7 122.2(2) yes
C2 C1 C6 117.8(2) yes
C6 C1 C7 119.3(2) yes
C7 C1 C2 122.9(2) yes
C3 C2 O2 117.2(2) yes
C3 C2 C1 120.3(2) yes
O2 C2 C1 122.5(2) yes
C4 C3 C2 120.1(3) yes
C5 C4 C3 120.7(3) yes
C6 C5 C4 119.4(3) yes
C1 C6 C5 121.7(3) yes
N7 C7 C1 123.4(2) yes
O8a C8 N8b 123.0(2) yes
O8a C8 N8 118.3(2) yes
N8b C8 N8 118.6(2) yes
C10 C9 O9a 124.3(3) yes
C10 C9 O9b 112.8(3) yes
O9a C9 O9b 122.8(2) yes
H2 O2 C2 110.(2) no
H8a N8b C8 115.(2) no
H8b N8b C8 119.(2) no
H9b O9b C9 111.(2) no
H8 N8 C8 120.(2) no
H8 N8 N7 118.(2) no
H3 C3 C4 123.(2) no
H3 C3 C2 116.(2) no
H4 C4 C5 121.(2) no
H4 C4 C3 118.(2) no
H5 C5 C6 122.(2) no
H5 C5 C4 119.(2) no
H6 C6 C1 117.0(14) no
H6 C6 C5 121.2(14) no
H7 C7 N7 119.6(13) no
H7 C7 C1 117.1(13) no
H101 C10 C9 108.6(3) no
H102 C10 C9 108.8(3) no
H103 C10 C9 111.0(3) no
H104 C10 C9 110.4(3) no
H105 C10 C9 110.1(3) no
H106 C10 C9 107.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C2 O2 1.352(3) yes
C8 O8a 1.247(3) yes
C8 N8b 1.327(3) yes
C9 O9a 1.202(3) yes
C9 O9b 1.301(3) yes
N8 N7 1.378(3) yes
C7 N7 1.279(3) yes
C8 N8 1.345(3) yes
C2 C1 1.390(3) yes
C6 C1 1.397(3) yes
C7 C1 1.450(3) yes
C3 C2 1.389(4) yes
C4 C3 1.368(4) yes
C5 C4 1.372(5) yes
C6 C5 1.369(4) yes
C10 C9 1.494(4) yes
H3 C3 0.97(3) no
H4 C4 0.95(3) no
H5 C5 0.96(2) no
H6 C6 0.92(2) no
H7 C7 0.96(2) no
H101 C10 0.960(3) no
H102 C10 0.960(3) no
H103 C10 0.960(4) no
H104 C10 0.960(3) no
H105 C10 0.960(4) no
H106 C10 0.960(4) no
