Molecular co-crystals of carboxylic acids. 18. 1:1 Adduct of 1,3,5-trinitrobenzene with 4-aminobenzoic acid
Lynch, D.E.; Smith, G.; Byriel, K.A.; Kennard, C.H.L.; Acta Crystallographica Section C 50 (1994) 2079–2082; doi:10.1107/S0108270194003835

data_2010242
_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
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_cell_length_c                   13.096(6)
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_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'
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -4.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .130
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
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_exptl_crystal_description       Ellipsoidal
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_exptl_crystal_size_mid          0.28
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_refine_ls_hydrogen_treatment    noref
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_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=(\s^2^F~o~ + 0.0000850F~o~^2^)^-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
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_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)
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