4-Aminopyridinium 4-nitrobenzoate 4-nitrobenzoic acid
Quah, Ching Kheng; Jebas, Samuel Robinson; Fun, Hoong-Kun; Acta Crystallographica Section E 64 (2008) o1878–o1879; doi:10.1107/S1600536808027761

data_2219531
_publ_section_title
;
 4-Aminopyridinium 4-nitrobenzoate 4-nitrobenzoic acid
;
_journal_coeditor_code           CI2664
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1878
_journal_page_last               o1879
_journal_paper_doi               10.1107/S1600536808027761
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C5 H7 N2 + , C7 H4 N O4 - , C7 H5 N O4'
_chemical_formula_moiety         'C5 H7 N2 + , C7 H4 N O4 - , C7 H5 N O4'
_chemical_formula_sum            'C19 H16 N4 O8'
_chemical_formula_weight         428.36
_chemical_name_common
;
4-aminopyridinium 4-nitrobenzoic acid 4-nitrobenzoate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.8260(10)
_cell_angle_beta                 87.9750(10)
_cell_angle_gamma                86.1880(10)
_cell_formula_units_Z            2
_cell_length_a                   6.45610(10)
_cell_length_b                   6.85980(10)
_cell_length_c                   20.9055(3)
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.21
_cell_volume                     920.92(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24945
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         0.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.286
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+0.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                5169
_reflns_number_total             6647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2664.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219531
_cod_database_fobs_code          2219531