<i>p</i>-Nitroaniline–3,5-Dinitromethyl Salicylate (1:1) Co-Crystal
Huang, K.-S.; Britton, D.; Etter, M. C.; Acta Crystallographica Section C 52 (1996) 2868–2871; doi:10.1107/S0108270196008864

data_2005572
_publ_contact_author
;
    Dr Kin-Shan Huang
    Pharmaceutical Research
    Warner-Lambert Company
    170 Tabor Road
    Morris Plains, NJ 07950, USA
;
_publ_section_title
;
 <i>p</i>-Nitroaniline--3,5-Dinitromethyl Salicylate (1:1) Co-Crystal
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2868
_journal_page_last               2871
_journal_paper_doi               10.1107/S0108270196008864
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H6 N2 O2, C8 H6 N2 O7'
_chemical_formula_sum            'C14 H12 N4 O9'
_chemical_formula_weight         380.27
_chemical_melting_point          383
_chemical_name_systematic
'(1:1) p-nitroaniline/3,5-dinitromethyl salicylate co-crystal'
_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
;
    International Tables for X-ray Crystallography
    (1974, Vol. IV, Table 2.2A)
;
_audit_creation_method
'The text file was created using Microsoft Word for IBM computer'
_cell_angle_alpha                90
_cell_angle_beta                 95.73(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.755(6)
_cell_length_b                   15.352(4)
_cell_length_c                   13.508(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    211
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      16.0
_cell_volume                     1600.2(17)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
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_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1984), DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6511
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        '<1; no correction applied'
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.43181E-06
_refine_ls_extinction_method     'secondary extinction'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2270
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3271
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1232.cif
_cod_data_source_block           PNADNMS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 4F^2^/\s^2^(F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4F^2^/\s^2^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1600(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005572