#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/62/2016260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016260
loop_
_publ_author_name
'Gustavo Portalone'
'Marcello Colapietro'
_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 et al.,  1992)'
_computing_data_collection       'XCS (Colapietro et al.,  1992)'
_computing_data_reduction        'XCS (Colapietro et al.,  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 et al.,  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       'ω 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 et al.,  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/[σ²(Fo²)+(0.0413P)²+0.3402P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
N N3 0.81645(11) 0.06971(11) 0.44232(7) 0.0351(2) Uani d . 1
H H3 0.8550(18) 0.023(2) 0.4021(13) 0.052(4) Uiso d . 1
C C2 0.7500 -0.0097(2) 0.5000 0.0341(3) Uani d S 1
C C4 0.81671(12) 0.22948(14) 0.43916(9) 0.0353(3) Uani d . 1
C C5 0.7500 0.31123(19) 0.5000 0.0392(4) Uani d S 1
H H5 0.7500 0.427(3) 0.5000 0.050(6) Uiso d S 1
N N6 0.7500 -0.16178(18) 0.5000 0.0450(4) Uani d S 1
H H61 0.7904(18) -0.214(2) 0.4615(12) 0.053(5) Uiso d . 1
N N7 0.88457(15) 0.29255(16) 0.37791(10) 0.0484(3) Uani d . 1
H H71 0.918(2) 0.238(2) 0.3422(14) 0.063(5) Uiso d . 1
H H72 0.8823(19) 0.386(2) 0.3736(12) 0.052(4) Uiso d . 1
Cl Cl1 0.96356(4) -0.05460(4) 0.28698(2) 0.05036(15) Uani d . 1
O O1 0.84391(14) -0.36716(12) 0.37089(8) 0.0523(3) Uani d . 1
H H1 0.755(3) -0.385(3) 0.3220(17) 0.088(7) Uiso d . 1
H H2 0.894(3) -0.319(3) 0.3407(19) 0.102(8) Uiso d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N3 0.0402(5) 0.0351(5) 0.0345(5) 0.0026(4) 0.0182(4) -0.0018(4)
C2 0.0342(7) 0.0341(7) 0.0331(7) 0.000 0.0088(6) 0.000
C4 0.0365(5) 0.0369(6) 0.0356(5) -0.0001(4) 0.0153(4) 0.0026(4)
C5 0.0480(9) 0.0308(8) 0.0454(9) 0.000 0.0242(7) 0.000
N6 0.0581(9) 0.0326(7) 0.0471(9) 0.000 0.0201(7) 0.000
N7 0.0612(7) 0.0427(6) 0.0548(7) 0.0013(5) 0.0378(6) 0.0053(5)
Cl1 0.0494(2) 0.0601(2) 0.0483(2) 0.00133(13) 0.02482(15) -0.01271(13)
O1 0.0606(6) 0.0490(6) 0.0508(5) -0.0047(5) 0.0220(5) -0.0038(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 N3 C4 . . 122.35(11)
C2 N3 H3 . . 120.8(12)
C4 N3 H3 . . 116.7(12)
N6 C2 N3 . . 120.73(7)
N3 C2 N3 2_656 . 118.53(15)
N7 C4 N3 . . 115.95(11)
N7 C4 C5 . . 125.04(12)
N3 C4 C5 . . 118.99(11)
C4 C5 C4 . 2_656 118.73(15)
C4 C5 H5 . . 120.64(7)
C2 N6 H61 . . 121.4(12)
C4 N7 H71 . . 119.8(14)
C4 N7 H72 . . 116.8(13)
H71 N7 H72 . . 123.0(19)
H1 O1 H2 . . 105(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N3 C2 1.3369(13)
N3 C4 1.3762(15)
N3 H3 0.850(18)
C2 N6 1.310(2)
C4 N7 1.3183(16)
C4 C5 1.3811(14)
C5 H5 1.00(2)
N6 H61 0.867(16)
N7 H71 0.81(2)
N7 H72 0.80(2)
O1 H1 0.91(2)
O1 H2 0.83(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3 Cl1 . 0.850(18) 2.230(18) 3.0686(11) 169.0(16)
N6 H61 O1 . 0.867(16) 1.979(16) 2.8301(14) 166.8(16)
N7 H71 Cl1 . 0.81(2) 2.70(2) 3.4074(14) 147.0(17)
N7 H71 Cl1 4_655 0.81(2) 2.967(19) 3.2983(12) 107.2(15)
N7 H72 O1 1_565 0.80(2) 2.16(2) 2.9521(18) 170.4(18)
O1 H1 Cl1 7_645 0.91(2) 2.21(2) 3.1143(13) 175(2)
O1 H2 Cl1 . 0.83(3) 2.53(3) 3.2599(12) 146(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C4 N3 C2 N6 . 178.97(8)
C4 N3 C2 N3 2_656 -1.03(8)
C2 N3 C4 N7 . -179.06(10)
C2 N3 C4 C5 . 2.03(16)
N7 C4 C5 C4 2_656 -179.77(14)
N3 C4 C5 C4 2_656 -0.96(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654077
