2-Amino-3-(hydroxymethyl)pyridinium 2-benzoylbenzoate monohydrate
Odabaşoğlu, Hakkı Yasin; Büyükgüngör, Orhan; Avinç, Osman Ozan; Odabaşoğlu, Mustafa; Acta Crystallographica Section E 68 (2012) o707–o708; doi:10.1107/S1600536812005612

data_2233936
_publ_section_title
;
 2-Amino-3-(hydroxymethyl)pyridinium 2-benzoylbenzoate monohydrate
;
_journal_coeditor_code           LR2047
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o707
_journal_page_last               o708
_journal_paper_doi               10.1107/S1600536812005612
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H9 N2 O + , C14 H9 O3 - , H2 O'
_chemical_formula_moiety         'C6 H9 N2 O +, C14 H9 O3 -, H2 O'
_chemical_formula_sum            'C20 H20 N2 O5'
_chemical_formula_weight         368.38
_chemical_name_systematic
;
2-Amino-3-(hydroxymethyl)pyridinium 2-benzoylbenzoate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.468(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9259(11)
_cell_length_b                   8.4898(4)
_cell_length_c                   27.6362(19)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.48
_cell_volume                     3729.8(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w-scan rotation method'
_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  0.1172
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9399
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                1792
_reflns_number_total             3523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233936
_cod_database_fobs_code          2233936