Crystal structure of 4-aminopyridinium 2-(pyridine-4-ylcarbamoyl)benzoate hydrate, [C5H7N2][C13H9N2O4] · H2O
Xue-Wen Zhu; Hong-Wei Hou; Heng-Yu Qian; Chun-Xia Zhang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 593–; doi:

data_8102781
_publ_section_title
;
 Crystal structure of 4-aminopyridinium
 2-(pyridine-4-ylcarbamoyl)benzoate hydrate, [C5H7N2][C13H9N2O4]
 &#x00B7; H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              593
_journal_volume                  225
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C13 H9 N2 O3, C5 H7 N2, H2 O'
_chemical_formula_sum            'C18 H18 N4 O4'
_chemical_formula_weight         354.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2010-05-21 # Formatted by publCIF
;
_cell_angle_alpha                97.451(10)
_cell_angle_beta                 96.45(3)
_cell_angle_gamma                96.82(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2523(17)
_cell_length_b                   9.7476(19)
_cell_length_c                   10.918(2)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.1
_cell_volume                     857.4(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6366
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3432
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_recrystallization_method water
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.3300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2910
_reflns_number_total             3432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3081.cff
_cod_data_source_block           080227a
_cod_original_cell_volume        857.3(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               8102781