2-Amino-3-carboxypyrazin-1-ium dihydrogen phosphate
Berrah, Fadila; Bouacida, Sofiane; Roisnel, Thierry; Acta Crystallographica Section E 67 (2011) o1409–o1410; doi:10.1107/S1600536811017521

data_2230419
_publ_section_title
;
 2-Amino-3-carboxypyrazin-1-ium dihydrogen phosphate
;
_journal_coeditor_code           LH5248
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1409
_journal_page_last               o1410
_journal_paper_doi               10.1107/S1600536811017521
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H6 N3 O2 +, H2 P O4 -'
_chemical_formula_moiety         'C5 H6 N3 O2 +, H2 O4 P -'
_chemical_formula_structural     'C5 H6 N3 O2 +, H2 O4 P -'
_chemical_formula_sum            'C5 H8 N3 O6 P'
_chemical_formula_weight         237.11
_chemical_name_common
'2-Amino-3-carboxypyrazin-1-ium dihedrogenophosphate'
_chemical_name_systematic
;
2-Amino-3-carboxypyrazin-1-ium dihydrogen phosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.573(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6076(5)
_cell_length_b                   4.6703(3)
_cell_length_c                   21.9431(13)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.16
_cell_volume                     877.94(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7993
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1781
_reflns_number_total             2004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230419
_cod_database_fobs_code          2230419