#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010242.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_2010242
loop_
_publ_author_name
'Lynch, D.E.'
'Smith, G.'
'Byriel, K.A.'
'Kennard, C.H.L.'
_publ_section_title
;
 Molecular co-crystals of carboxylic acids. 18. 1:1 Adduct of
 1,3,5-trinitrobenzene with 4-aminobenzoic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2079
_journal_page_last               2082
_journal_paper_doi               10.1107/S0108270194003835
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H10 N4 O8'
_chemical_formula_weight         350.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.460(10)
_cell_length_b                   10.0510(10)
_cell_length_c                   13.096(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2956.2(19)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4634
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -4.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .130
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       Ellipsoidal
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         639
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=(σ²Fₒ + 0.0000850Fₒ²)⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          653
_reflns_number_total             2601
_reflns_observed_criterion       I>2.5\s(I~o~)
_cod_data_source_file            as1101.cif
_cod_data_source_block           as1101_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=(\s^2^F~o~ +
0.0000850F~o~^2^)^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=(\s^2^F~o~ + 0.0000850F~o~^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2955(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010242
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-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
C(1A) .1287(4) .2089(8) .0692(6) .094(4)
N(1A) .1777(3) .2332(9) .1427(6) .118(4)
O(11A) .2281(2) .2264(9) .1139(4) .174(4)
O(12A) .1634(2) .2592(7) .2302(4) .148(3)
C(2A) .0708(4) .2163(9) .0996(6) .105(4)
C(3A) .0265(4) .1872(9) .0285(8) .104(5)
N(3A) -.0363(4) .1917(10) .0649(7) .138(5)
O(31A) -.0441(3) .2435(12) .1469(5) .239(6)
O(32A) -.0731(2) .1521(8) .0036(6) .171(4)
C(4A) .0392(4) .1541(9) -.0691(7) .113(4)
C(5A) .0976(4) .1460(8) -.0974(7) .105(4)
N(5A) .1112(4) .1035(10) -.2014(6) .139(4)
O(51A) .0698(3) .0734(8) -.2573(5) .212(4)
O(52A) .1631(3) .0983(3) -.2242(4) .158(3)
C(6A) .1431(3) .1743(8) -.0291(7) .107(4)
C(1B) .3722(4) .0682(8) .3833(6) .101(4)
C(11B) .4265(3) .0693(9) .3232(7) .114(4)
O(10B) .4261(2) .0843(7) .2293(3) .142(3)
O(11B) .4743(2) .0554(6) .3755(3) .135(2)
C(2B) .3715(3) .0491(8) .4880(7) .108(4)
C(3B) .3196(5) .0528(9) .5417(5) .123(4)
C(4B) .2658(4) .0831(9) .4927(8) .125(5)
N(4B) .2145(3) .0835(8) .5465(5) .162(4)
C(5B) .2668(4) .0975(10) .3887(7) .143(5)
C(6B) .3181(4) .0935(9) .3361(5) .123(4)
H(2A) .061 .241 .166 0.05
H(4A) .009 .138 -.117 0.05
H(6A) .183 .169 -.050 0.05
H(11B) .505 .059 .346 0.05
H(2B) .407 .030 .524 0.05
H(3B) .319 .041 .613 0.05
H(41B) .180 .096 .517 0.05
H(42B) .215 .072 .612 0.05
H(5B) .231 .116 .353 0.05
H(6B) .316 .106 .265 0.05
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(2A) C(1A) N(1A) 120.4(7) yes
C(6A) C(1A) C(2A) 121.4(7) yes
O(12A) N(1A) C(1A) 116.5(7) yes
C(3A) C(2A) C(1A) 118.1(8) yes
C(4A) C(3A) C(2A) 121.9(8) yes
O(31A) N(3A) C(3A) 116.3(9) yes
O(32A) N(3A) O(31A) 128.7(9) yes
N(5A) C(5A) C(4A) 118.7(8) yes
C(6A) C(5A) N(5A) 120.2(8) yes
O(52A) N(5A) C(5A) 117.0(8) yes
C(5A) C(6A) C(1A) 118.6(7) yes
C(6B) C(1B) C(11B) 119.6(7) yes
O(10B) C(11B) C(1B) 122.7(7) yes
O(11B) C(11B) O(10B) 122.9(7) yes
C(4B) C(3B) C(2B) 120.5(7) yes
C(5B) C(4B) C(3B) 117.2(8) yes
C(6B) C(5B) C(4B) 121.8(8) yes
C(6A) C(1A) N(1A) 118.1(7) yes
O(11A) N(1A) C(1A) 119.0(7) yes
O(12A) N(1A) O(11A) 124.5(7) yes
N(3A) C(3A) C(2A) 116.9(9) yes
C(4A) C(3A) N(3A) 121.2(8) yes
O(32A) N(3A) C(3A) 114.7(8) yes
C(5A) C(4A) C(3A) 118.9(8) yes
C(6A) C(5A) C(4A) 121.1(8) yes
O(51A) N(5A) C(5A) 118.0(8) yes
O(52A) N(5A) O(51A) 125.0(8) yes
C(2B) C(1B) C(11B) 123.7(7) yes
C(6B) C(1B) C(2B) 116.7(7) yes
O(11B) C(11B) C(1B) 114.4(7) yes
C(3B) C(2B) C(1B) 121.6(7) yes
N(4B) C(4B) C(3B) 119.9(8) yes
C(5B) C(4B) N(4B) 122.5(8) yes
C(5B) C(6B) C(1B) 122.0(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N(1A) C(1A) . . 1.470(10) yes
C(6A) C(1A) . . 1.380(10) yes
O(12A) N(1A) . . 1.220(10) yes
N(3A) C(3A) . . 1.490(10) yes
O(31A) N(3A) . . 1.210(10) yes
C(5A) C(4A) . . 1.370(10) yes
C(6A) C(5A) . . 1.380(10) yes
O(52A) N(5A) . . 1.210(10) yes
C(2B) C(1B) . . 1.380(10) yes
O(10B) C(11B) . . 1.240(10) yes
C(3B) C(2B) . . 1.370(10) yes
N(4B) C(4B) . . 1.360(10) yes
C(6B) C(5B) . . 1.350(10) yes
C(2A) C(1A) . . 1.370(10) yes
O(11A) N(1A) . . 1.200(10) yes
C(3A) C(2A) . . 1.390(10) yes
C(4A) C(3A) . . 1.350(10) yes
O(32A) N(3A) . . 1.210(10) yes
N(5A) C(5A) . . 1.460(10) yes
O(51A) N(5A) . . 1.210(10) yes
C(11B) C(1B) . . 1.460(10) yes
C(6B) C(1B) . . 1.380(10) yes
O(11B) C(11B) . . 1.280(10) yes
C(4B) C(3B) . . 1.400(10) yes
C(5B) C(4B) . . 1.370(10) yes
