Designing Acid Acid Co-Crystals−The Use of Hammett Substitution Constants
Chadwick, Keith; Sadiq, Ghazala; Davey, Roger J.; Seaton, Colin C.; Pritchard, Robin G.; Parkin, Andrew; Crystal Growth & Design 9 (2009) 1278–; doi:10.1021/cg801225s

data_4509313
_publ_section_title
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 Designing Acid Acid Co-Crystals&#x2212;The Use of Hammett Substitution
 Constants
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_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1278
_journal_paper_doi               10.1021/cg801225s
_journal_volume                  9
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H11 N3 O8'
_chemical_formula_sum            'C14 H11 N3 O8'
_chemical_formula_weight         349.26
_chemical_name_systematic        '4-aminobenzoic acid 3,5-dinitrobenzoic acid'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d -2d'
_symmetry_space_group_name_H-M   'F d 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-03
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.918(2)
_cell_length_b                   20.663(7)
_cell_length_c                   21.301(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3044.9(16)
_computing_cell_refinement       'FSProcess in CrystalClear 1.3.6'
_computing_data_collection       'CrystalClear 1.3.6'
_computing_data_reduction        'FSProcess in CrystalClear 1.3.6'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15505
_diffrn_reflns_theta_full        27.482
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.249
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             1440
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       36(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8597
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         899
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.160154
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0566
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0566
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                814
_reflns_number_total             899
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.800(3)
_cod_data_source_file            cg801225ssup2.cif
_cod_data_source_block           4ABA_35DNBA
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'F d 2 d '
_cod_database_code               4509313