2-Amino-5-chloropyridinium (<i>Z</i>)-3-carboxyprop-2-enoate 0.25-hydrate
Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2457–o2458; doi:10.1107/S1600536810033507

data_2227494
_publ_section_title
;
 2-Amino-5-chloropyridinium (<i>Z</i>)-3-carboxyprop-2-enoate
 0.25-hydrate
;
_journal_coeditor_code           HB5596
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2457
_journal_page_last               o2458
_journal_paper_doi               10.1107/S1600536810033507
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H6 Cl N2 +, C4 H3 O4 -, 0.25H2 O'
_chemical_formula_moiety         'C5 H6 Cl N2 +, C4 H3 O4 -, 0.25(H2 O)'
_chemical_formula_sum            'C9 H9.5 Cl N2 O4.25'
_chemical_formula_weight         249.14
_chemical_name_systematic
;
2-Amino-5-chloropyridinium (<i>Z</i>)-3-carboxyprop-2-enoate 0.25-hydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.899(4)
_cell_length_b                   48.298(8)
_cell_length_c                   3.7314(7)
_cell_measurement_reflns_used    2106
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      3.05
_cell_volume                     4307.1(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_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 APEXII DUO CCD'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8113
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.283
_refine_ls_abs_structure_details 'Flack (1983), 1354 Fridel pairs'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+6.9914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2896
_reflns_number_total             3485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5596.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C9 H9.50 Cl N2 O4.25'
_cod_database_code               2227494
_cod_database_fobs_code          2227494