#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/46/2224635.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_2224635
loop_
_publ_author_name
'Li, Xue-Mei'
'Feng, Si-Si'
'Wang, Fan'
'Ma, Qi'
'Zhu, Miao-Li'
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hydrogen phosphate trihydrate
;
_journal_coeditor_code           HB5248
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o239
_journal_page_last               o240
_journal_paper_doi               10.1107/S1600536809054798
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C3 H7 N6 +, H P O4 2-, 3H2 O'
_chemical_formula_moiety         '2(C3 H7 N6 +), H O4 P 2-, 3(H2 O)'
_chemical_formula_sum            'C6 H21 N12 O7 P'
_chemical_formula_weight         404.32
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hydrogen phosphate trihydrate
;
_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                91.865(11)
_cell_angle_beta                 105.609(10)
_cell_angle_gamma                108.020(9)
_cell_formula_units_Z            2
_cell_length_a                   6.767(4)
_cell_length_b                   10.548(7)
_cell_length_c                   12.497(8)
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.49
_cell_volume                     810.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       ω
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3823
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+0.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                2027
_reflns_number_total             2803
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5248.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        810.3(9)
_cod_database_code               2224635
_cod_database_fobs_code          2224635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5323(6) 0.7920(4) -0.0156(3) 0.0352(8) Uani d . 1 . .
C C2 0.6740(6) 0.8584(4) 0.1714(3) 0.0359(8) Uani d . 1 . .
C C3 0.4373(6) 0.6393(4) 0.1008(3) 0.0337(8) Uani d . 1 . .
C C4 0.0847(5) 0.8128(3) 0.0751(3) 0.0317(8) Uani d . 1 . .
C C5 0.2296(6) 0.8597(4) 0.2627(3) 0.0372(8) Uani d . 1 . .
C C6 -0.0212(5) 0.6489(4) 0.1803(3) 0.0329(8) Uani d . 1 . .
N N1 0.4191(5) 0.6664(3) -0.0031(2) 0.0352(7) Uani d . 1 . .
N N2 0.6575(5) 0.8903(3) 0.0688(2) 0.0355(7) Uani d . 1 . .
N N3 0.5651(5) 0.7323(3) 0.1889(3) 0.0363(7) Uani d . 1 . .
H H3 0.577(6) 0.712(4) 0.248(3) 0.029(10) Uiso d . 1 . .
N N4 0.5233(5) 0.8212(3) -0.1176(3) 0.0436(8) Uani d . 1 . .
H H4A 0.5955 0.9002 -0.1280 0.052 Uiso calc R 1 . .
H H4B 0.4453 0.7613 -0.1741 0.052 Uiso calc R 1 . .
N N5 0.7957(5) 0.9458(3) 0.2586(3) 0.0459(8) Uani d . 1 . .
H H5A 0.8672 1.0258 0.2499 0.055 Uiso calc R 1 . .
H H5B 0.8047 0.9235 0.3249 0.055 Uiso calc R 1 . .
N N6 0.3325(5) 0.5192(3) 0.1207(3) 0.0418(8) Uani d . 1 . .
H H6A 0.2515 0.4577 0.0659 0.050 Uiso calc R 1 . .
H H6B 0.3450 0.5021 0.1886 0.050 Uiso calc R 1 . .
N N7 0.2203(5) 0.9023(3) 0.1634(2) 0.0358(7) Uani d . 1 . .
N N8 0.1115(5) 0.7333(3) 0.2726(3) 0.0374(7) Uani d . 1 . .
H H8 0.126(5) 0.703(3) 0.334(3) 0.021(8) Uiso d . 1 . .
N N9 -0.0400(4) 0.6864(3) 0.0791(2) 0.0330(7) Uani d . 1 . .
N N10 0.3541(5) 0.9350(4) 0.3562(3) 0.0552(10) Uani d . 1 . .
H H10A 0.4343 1.0157 0.3550 0.066 Uiso calc R 1 . .
H H10B 0.3558 0.9039 0.4191 0.066 Uiso calc R 1 . .
N N11 -0.1322(5) 0.5270(3) 0.1931(3) 0.0420(8) Uani d . 1 . .
H H11A -0.2178 0.4709 0.1354 0.050 Uiso calc R 1 . .
H H11B -0.1193 0.5031 0.2591 0.050 Uiso calc R 1 . .
N N12 0.0741(5) 0.8512(3) -0.0246(2) 0.0379(7) Uani d . 1 . .
H H12A 0.1520 0.9305 -0.0310 0.045 Uiso calc R 1 . .
H H12B -0.0107 0.7969 -0.0834 0.045 Uiso calc R 1 . .
P P1 0.24796(15) 0.68587(9) 0.57240(7) 0.0335(3) Uani d . 1 . .
O O1 0.0294(5) 0.6330(3) 0.6053(3) 0.0599(9) Uani d . 1 A .
H H1 -0.0482 0.5614 0.5669 0.090 Uiso calc R 1 . .
O O2A 0.2963(6) 0.8336(3) 0.5671(3) 0.0445(14) Uani d P 0.767(9) A 1
O O3A 0.2088(7) 0.6098(4) 0.4601(4) 0.0353(15) Uani d P 0.757(14) A 1
O O4A 0.4058(6) 0.6486(5) 0.6643(3) 0.0507(16) Uani d P 0.765(11) A 1
O O2B 0.176(2) 0.7686(13) 0.4856(10) 0.046(5) Uani d P 0.233(9) A 2
O O3B 0.279(2) 0.5614(14) 0.5130(13) 0.040(5) Uani d P 0.243(14) A 2
O O4B 0.4481(19) 0.7567(17) 0.6642(10) 0.048(5) Uani d P 0.235(11) A 2
O O5 0.4731(5) 0.4107(3) 0.6295(3) 0.0606(9) Uani d . 1 . .
H H5C 0.4405 0.4792 0.6078 0.091 Uiso d R 1 . .
H H5D 0.5757 0.4063 0.6041 0.091 Uiso d R 1 . .
O O6 0.8660(5) 0.7583(4) 0.7442(3) 0.0753(11) Uani d . 1 . .
H H6C 0.7299 0.7431 0.7189 0.113 Uiso d R 1 . .
H H6D 0.8984 0.7038 0.7061 0.113 Uiso d R 1 . .
O O7 0.8612(6) 0.8583(4) 0.4724(3) 0.0799(11) Uani d . 1 . .
H H7A 0.7320 0.8059 0.4420 0.120 Uiso d R 1 . .
H H7B 0.9418 0.8093 0.4809 0.120 Uiso d R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N4 C1 N2 . . 116.9(3) ?
N4 C1 N1 . . 118.0(3) ?
N2 C1 N1 . . 125.1(3) n
N5 C2 N2 . . 121.1(3) ?
N5 C2 N3 . . 118.1(3) ?
N2 C2 N3 . . 120.7(3) n
N6 C3 N1 . . 120.4(3) ?
N6 C3 N3 . . 118.3(3) ?
N1 C3 N3 . . 121.3(3) n
N12 C4 N7 . . 117.0(3) ?
N12 C4 N9 . . 116.9(3) ?
N7 C4 N9 . . 126.1(3) n
N10 C5 N7 . . 122.6(4) ?
N10 C5 N8 . . 115.9(3) ?
N7 C5 N8 . . 121.5(3) n
N11 C6 N9 . . 120.4(3) ?
N11 C6 N8 . . 118.1(3) ?
N9 C6 N8 . . 121.5(3) n
C3 N1 C1 . . 116.4(3) n
C2 N2 C1 . . 116.6(3) n
C3 N3 C2 . . 119.9(3) n
C3 N3 H3 . . 118(3) ?
C2 N3 H3 . . 122(3) ?
C1 N4 H4A . . 120.0 ?
C1 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C2 N5 H5A . . 120.0 ?
C2 N5 H5B . . 120.0 ?
H5A N5 H5B . . 120.0 ?
C3 N6 H6A . . 120.0 ?
C3 N6 H6B . . 120.0 ?
H6A N6 H6B . . 120.0 ?
C5 N7 C4 . . 115.4(3) n
C6 N8 C5 . . 119.8(3) n
C6 N8 H8 . . 118(2) ?
C5 N8 H8 . . 122(2) ?
C6 N9 C4 . . 115.6(3) n
C5 N10 H10A . . 120.0 ?
C5 N10 H10B . . 120.0 ?
H10A N10 H10B . . 120.0 ?
C6 N11 H11A . . 120.0 ?
C6 N11 H11B . . 120.0 ?
H11A N11 H11B . . 120.0 ?
C4 N12 H12A . . 120.0 ?
C4 N12 H12B . . 120.0 ?
H12A N12 H12B . . 120.0 ?
O4B P1 O2B . . 116.0(8) ?
O2A P1 O4A . . 115.2(3) ?
O2A P1 O3A . . 112.0(2) ?
O4A P1 O3A . . 112.0(3) ?
O4B P1 O1 . . 116.8(5) ?
O2B P1 O1 . . 97.5(5) ?
O2A P1 O1 . . 107.06(18) ?
O4A P1 O1 . . 102.7(2) ?
O3A P1 O1 . . 106.93(17) ?
O4B P1 O3B . . 109.3(8) ?
O2B P1 O3B . . 108.8(9) ?
O1 P1 O3B . . 107.7(4) ?
P1 O1 H1 . . 109.5 ?
H5C O5 H5D . . 107.7 ?
H6C O6 H6D . . 107.7 ?
H7A O7 H7B . . 106.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N4 . 1.311(5) n
C1 N2 . 1.346(5) n
C1 N1 . 1.347(5) n
C2 N5 . 1.303(5) n
C2 N2 . 1.320(5) n
C2 N3 . 1.363(5) n
C3 N6 . 1.315(5) n
C3 N1 . 1.320(4) n
C3 N3 . 1.347(5) n
C4 N12 . 1.313(4) n
C4 N7 . 1.343(5) n
C4 N9 . 1.350(4) n
C5 N10 . 1.305(5) ?
C5 N7 . 1.326(5) n
C5 N8 . 1.355(5) n
C6 N11 . 1.313(5) n
C6 N9 . 1.323(4) n
C6 N8 . 1.346(5) n
N3 H3 . 0.77(4) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N5 H5A . 0.8600 ?
N5 H5B . 0.8600 ?
N6 H6A . 0.8600 ?
N6 H6B . 0.8600 ?
N8 H8 . 0.84(3) ?
N10 H10A . 0.8600 ?
N10 H10B . 0.8600 ?
N11 H11A . 0.8600 ?
N11 H11B . 0.8600 ?
N12 H12A . 0.8600 ?
N12 H12B . 0.8600 ?
P1 O4B . 1.480(12) ?
P1 O2B . 1.488(10) ?
P1 O2A . 1.498(4) ?
P1 O4A . 1.498(4) ?
P1 O3A . 1.510(4) ?
P1 O1 . 1.581(3) ?
P1 O3B . 1.584(11) ?
O1 H1 . 0.8200 ?
O5 H5C . 0.8501 ?
O5 H5D . 0.8500 ?
O6 H6C . 0.8500 ?
O6 H6D . 0.8501 ?
O7 H7A . 0.8508 ?
O7 H7B . 0.8500 ?
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
_geom_hbond_publ_flag
N3 H3 O5 2_666 0.77(4) 2.06(4) 2.791(4) 158(4) y
N4 H4B O4A 1_554 0.86 2.22 2.998(5) 151 y
N4 H4A N7 2_675 0.86 2.20 3.059(5) 177 y
N5 H5B O7 . 0.86 1.97 2.822(5) 170 y
N5 H5A O6 2_776 0.86 2.41 3.258(5) 167 y
N6 H6B O5 2_666 0.86 2.28 3.009(5) 143 y
N6 H6A N9 2_565 0.86 2.17 3.031(5) 176 y
N8 H8 O3A . 0.84(3) 1.93(4) 2.742(7) 164(3) y
N10 H10B O2A . 0.86 2.11 2.952(5) 168 y
N10 H10A O2A 2_676 0.86 1.99 2.744(5) 146 y
N11 H11B O4A 2_566 0.86 2.53 3.147(6) 129 y
N11 H11B O1 2_566 0.86 2.33 3.121(5) 152 y
N11 H11A N1 2_565 0.86 2.02 2.884(4) 178 y
N12 H12B O6 1_454 0.86 2.07 2.840(5) 149 y
N12 H12A N2 2_675 0.86 2.08 2.935(4) 172 y
O1 H1 O3A 2_566 0.82 1.76 2.535(5) 157 y
O5 H5D O3A 2_666 0.85 1.89 2.739(5) 177 y
O5 H5C O4A . 0.85 2.00 2.726(6) 142 y
O6 H6D O1 1_655 0.85 1.97 2.787(4) 161 y
O6 H6C O4A . 0.85 2.02 2.838(6) 162 y
O7 H7B O1 1_655 0.85 2.57 3.257(5) 139 y
O7 H7B O2A 1_655 0.85 2.28 2.958(6) 137 y
O7 H7A O5 2_666 0.85 2.28 3.006(6) 144 y
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N6 C3 N1 C1 . . . . -179.9(3) ?
N3 C3 N1 C1 . . . . -0.9(5) ?
N4 C1 N1 C3 . . . . 177.9(3) ?
N2 C1 N1 C3 . . . . -1.1(5) ?
N5 C2 N2 C1 . . . . 178.3(3) ?
N3 C2 N2 C1 . . . . -1.1(5) ?
N4 C1 N2 C2 . . . . -176.9(3) ?
N1 C1 N2 C2 . . . . 2.1(5) ?
N6 C3 N3 C2 . . . . -179.2(3) ?
N1 C3 N3 C2 . . . . 1.8(5) ?
N5 C2 N3 C3 . . . . 179.9(3) ?
N2 C2 N3 C3 . . . . -0.8(5) ?
N10 C5 N7 C4 . . . . 179.9(4) ?
N8 C5 N7 C4 . . . . 1.0(5) ?
N12 C4 N7 C5 . . . . -179.0(3) ?
N9 C4 N7 C5 . . . . 0.1(5) ?
N11 C6 N8 C5 . . . . 179.6(3) ?
N9 C6 N8 C5 . . . . -0.2(5) ?
N10 C5 N8 C6 . . . . -180.0(3) ?
N7 C5 N8 C6 . . . . -1.0(5) ?
N11 C6 N9 C4 . . . . -178.6(3) ?
N8 C6 N9 C4 . . . . 1.2(5) ?
N12 C4 N9 C6 . . . . 178.0(3) ?
N7 C4 N9 C6 . . . . -1.2(5) ?
