Hydrogen-bonded supramolecular motifs in the 1:1 monohydrated molecular adduct of acetoguanaminium chloride with acetoguanamine and in 2,4,6-triaminopyrimidinediium dichloride dihydrate
Gustavo Portalone; Marcello Colapietro; Acta Crystallographica Section C 63 (2007) o655–o658; doi:10.1107/S0108270107046689

data_2016259
_publ_section_title
;
 Hydrogen-bonded supramolecular motifs in the 1:1 monohydrated
 molecular adduct of acetoguanaminium chloride with acetoguanamine and
 in 2,4,6-triaminopyrimidinediium dichloride dihydrate
;
_journal_coeditor_code           GZ3095
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o655
_journal_page_last               o658
_journal_paper_doi               10.1107/S0108270107046689
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H8 N5 +, Cl -, C4 H7 N5, H2 O'
_chemical_formula_moiety         'C4 H8 N5 +, Cl -, C4 H7 N5, H2 O'
_chemical_formula_sum            'C8 H17 Cl N10 O'
_chemical_formula_weight         304.77
_chemical_name_systematic
;
2,4-diamino-6-methyl-1,3,5-triazin-1-ium chloride
2,4-diamino-6-methyl-1,3,5-triazine monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.971(12)
_cell_angle_beta                 101.554(14)
_cell_angle_gamma                104.252(16)
_cell_formula_units_Z            2
_cell_length_a                   7.3808(9)
_cell_length_b                   9.4538(10)
_cell_length_c                   10.3942(9)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     687.03(14)
_computing_cell_refinement       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_collection       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_reduction        'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Huber CS four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710689
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0548P)^2^+0.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2246
_reflns_number_total             2324
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3095.cif
_cod_data_source_block           I
_cod_original_cell_volume        687.03(13)
_cod_database_code               2016259
_cod_database_fobs_code          2016259