#------------------------------------------------------------------------------
#$Date: 2017-01-30 15:55:43 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/42/2004280.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_2004280
loop_
_publ_author_name
'Smith, G.'
'Lynch, D. E.'
'Byriel, K. A.'
'Kennard, C. H. L.'
_publ_section_title
;
 Molecular Co-Crystals of Carboxylic Acids. 22. The Adducts of
 Pyrazine-2,3-dicarboxylic Acid with 2-Aminobenzoic Acid (1:2) and
 3-Aminobenzoic Acid (1:1 Dihydrate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2629
_journal_page_last               2633
_journal_paper_doi               10.1107/S0108270195008092
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H15 N3 O8'
_chemical_formula_weight         341.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.830(1)
_cell_angle_beta                 91.460(1)
_cell_angle_gamma                100.350(2)
_cell_formula_units_Z            2
_cell_length_a                   7.892(1)
_cell_length_b                   9.490(2)
_cell_length_c                   10.115(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     744.5(2)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'PLATON92 (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4617
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -2.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2193
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~0~)^2^+(0.082P)^2^+0.04P] where
P = [max(F~o~^2^,0)+2(F~o~)^2^]/3
;
_refine_ls_wR_factor_obs         0.119
_reflns_number_observed          2193
_reflns_number_total             4325
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            kh1032.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_database_code               2004280
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1A) N .8367(2) .2951(2) .1053(2) .041(1)
C(2A) C .7099(2) .3685(2) .1300(2) .035(1)
C(3A) C .7497(2) .5120(2) .1762(2) .034(1)
N(4A) N .9150(2) .5761(2) .1981(2) .043(1)
C(5A) C 1.0372(3) .5004(2) .1744(2) .045(1)
C(6A) C .9985(3) .3600(2) .1268(2) .044(1)
C(21A) C .5321(3) .2758(2) .1008(2) .051(1)
O(20A) O .3981(2) .3316(2) .1070(2) .062(1)
O(21A) O .5258(3) .1512(2) .0706(3) .108(1)
C(31A) C .6267(3) .6144(2) .2100(2) .044(1)
O(30A) O .6866(2) .7353(2) .2522(2) .062(1)
O(31A) O .4650(2) .5708(2) .1955(2) .068(1)
C(1B) C .1412(2) .2520(2) .4240(2) .035(1)
C(2B) C .1530(3) .1295(2) .3481(2) .036(1)
C(3B) C .0036(2) .0338(2) .3145(2) .035(1)
N(3B) N .0135(3) -.0907(2) .2275(2) .042(1)
C(4B) C -.1549(3) .0553(2) .3562(2) .041(1)
C(5B) C -.1649(3) .1765(2) .4338(2) .045(1)
C(6B) C -.0171(3) .2753(2) .4669(2) .041(1)
O(10B) O .2840(2) .4812(1) .5022(2) .050(1)
O(11B) O .4443(2) .3223(2) .4372(2) .054(1)
C(11B) C .2992(3) .3597(2) .4575(2) .038(1)
OW1 O .1904(2) .0097(2) .9851(2) .050(1)
OW2 O .3627(3) .8709(3) .2380(3) .082(1)
H(5A) H 1.1562(34) .5504(27) .1896(24) .058(7)
H(6A) H 1.0878(33) .3050(26) .1051(23) .055(7)
H(31A) H .4365(42) .4641(39) .1514(32) .098(11)
H(2B) H .2634(28) .1120(22) .3193(20) .037(5)
H(31B) H -.0737(33) -.1741(27) .2459(23) .056(7)
H(32B) H .1210(42) -.1147(30) .2298(28) .076(9)
H(33B) H -.0136(45) -.0664(36) .1387(36) .104(11)
H(4B) H -.2522(33) -.0190(27) .3360(23) .054(7)
H(5B) H -.2730(32) .1894(24) .4659(22) .049(6)
H(6B) H -.0246(29) .3505(24) .5175(22) .042(6)
H(11B) H .5492(57) .4044(45) .4629(40) .144(16)
HW11 H .2933(44) .0599(34) 1.0053(30) .078(9)
HW12 H .2212(49) -.0639(42) .9588(36) .103(13)
HW21 H .4212(61) .8076(50) .2636(45) .144(19)
HW22 H .4109(76) .9036(62) .1738(59) .179(27)
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
C(6A) N(1A) C(2A) 118.8(2) yes
N(1A) C(2A) C(3A) 120.1(2) yes
N(1A) C(2A) C(21A) 111.4(2) yes
C(3A) C(2A) C(21A) 128.5(2) yes
N(4A) C(3A) C(2A) 120.2(2) yes
N(4A) C(3A) C(31A) 111.1(2) yes
C(2A) C(3A) C(31A) 128.7(2) yes
C(5A) N(4A) C(3A) 118.2(2) yes
N(4A) C(5A) C(6A) 121.6(2) yes
N(1A) C(6A) C(5A) 120.9(2) yes
O(21A) C(21A) O(20A) 122.2(2) yes
O(21A) C(21A) C(2A) 117.9(2) yes
O(20A) C(21A) C(2A) 119.9(2) yes
O(30A) C(31A) O(31A) 121.7(2) yes
O(30A) C(31A) C(3A) 118.9(2) yes
O(31A) C(31A) C(3A) 119.4(2) yes
C(6B) C(1B) C(2B) 120.4(2) yes
C(6B) C(1B) C(11B) 119.9(2) yes
C(2B) C(1B) C(11B) 119.7(2) yes
C(3B) C(2B) C(1B) 118.5(2) yes
C(4B) C(3B) C(2B) 121.9(2) yes
C(4B) C(3B) N(3B) 119.2(2) yes
C(2B) C(3B) N(3B) 118.9(2) yes
C(3B) C(4B) C(5B) 119.2(2) yes
C(6B) C(5B) C(4B) 120.1(2) yes
C(1B) C(6B) C(5B) 120.0(2) yes
O(10B) C(11B) O(11B) 123.6(2) yes
O(10B) C(11B) C(1B) 119.1(2) yes
O(11B) C(11B) C(1B) 117.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1A) C(6A) 1.323(3) yes
N(1A) C(2A) 1.342(2) yes
C(2A) C(3A) 1.403(3) yes
C(2A) C(21A) 1.533(3) yes
C(3A) N(4A) 1.347(2) yes
C(3A) C(31A) 1.529(3) yes
N(4A) C(5A) 1.323(3) yes
C(5A) C(6A) 1.381(3) yes
C(21A) O(21A) 1.204(3) yes
C(21A) O(20A) 1.267(3) yes
C(31A) O(30A) 1.219(3) yes
C(31A) O(31A) 1.272(3) yes
C(1B) C(6B) 1.385(3) yes
C(1B) C(2B) 1.392(3) yes
C(1B) C(11B) 1.487(3) yes
C(2B) C(3B) 1.380(3) yes
C(3B) C(4B) 1.377(3) yes
C(3B) N(3B) 1.466(2) yes
C(4B) C(5B) 1.387(3) yes
C(5B) C(6B) 1.385(3) yes
O(10B) C(11B) 1.252(2) yes
O(11B) C(11B) 1.277(2) yes
