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_2016260
_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 H9 N5 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C4 H9 N5 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C4 H13 Cl2 N5 O2'
_chemical_formula_weight         234.09
_chemical_name_systematic
;
triaminopyrimidinediium dichloride dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.742(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4045(10)
_cell_length_b                   8.6089(9)
_cell_length_c                   13.7420(12)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     1059.67(19)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1788
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0413P)^2^+0.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                1066
_reflns_number_total             1106
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3095.cif
_cod_data_source_block           II
_cod_original_cell_volume        1059.67(18)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2016260
_cod_database_fobs_code          2016260