Charge-assisted hydrogen-bonded supramolecular networks in acetoguanaminium hydrogen phthalate, acetoguanaminium hydrogen maleate and acetoguanaminium 3-hydroxypicolinate monohydrate
Thanigaimani, Kaliyaperumal; Devi, Periasamy; Muthiah, Packianathan Thomas; Lynch, Daniel E.; Butcher, Ray J.; Acta Crystallographica Section C 66 (2010) o324–o328; doi:10.1107/S0108270110014150

data_2017699
_publ_section_title
;
 Charge-assisted hydrogen-bonded supramolecular networks in
 acetoguanaminium hydrogen phthalate, acetoguanaminium hydrogen maleate
 and acetoguanaminium 3-hydroxypicolinate monohydrate
;
_journal_coeditor_code           FA3215
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o324
_journal_page_last               o328
_journal_paper_doi               10.1107/S0108270110014150
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H8 N5 + , C4 H3 O4 -'
_chemical_formula_moiety         'C4 H8 N5 + , C4 H3 O4 -'
_chemical_formula_sum            'C8 H11 N5 O4'
_chemical_formula_weight         241.22
_chemical_name_common            'acetoguanaminium hydrogen maleate'
_chemical_name_systematic
;
2,4-diamino-6-methyl-1,3,5-triazin-1-ium hydrogen maleate
;
_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
_cell_angle_alpha                98.287(2)
_cell_angle_beta                 104.656(2)
_cell_angle_gamma                91.032(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1921(3)
_cell_length_b                   8.2359(3)
_cell_length_c                   9.4775(4)
_cell_measurement_reflns_used    3779
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.5
_cell_volume                     536.58(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and PLATON (Spek, 2009)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13516
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        32.37
_diffrn_reflns_theta_max         32.37
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          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^)+(0.0865P)^2^+0.1115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                2607
_reflns_number_total             3779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3215.cif
_cod_data_source_block           II
_cod_database_code               2017699
_cod_database_fobs_code          2017699