#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102364.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102364
loop_
_publ_author_name
'Cui-Hua Lin'
'Huan-Mei Guo'
'Fang-Fang Jian'
_publ_section_title
;
 Crystal structure of 2-amino-4,6-dimethylpyrimidine hydrate,
 (C6H9N3)10 · H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_volume                  223
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         '10(C6 H9 N3), H2 O'
_chemical_formula_sum            'C60 H92 N30 O'
_chemical_formula_weight         1249.64
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0548(11)
_cell_length_b                   11.4912(11)
_cell_length_c                   26.861(3)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.52
_cell_volume                     3412.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11128
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0550
_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/[σ²(Fo²)+(0.0960P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                1819
_reflns_number_total             2331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2441.cff
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               8102364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3542(5) 0.0000 0.0000 0.0681(18) Uani 0.50 2 d SP . .
H101 H 0.3121 0.0630 -0.0070 0.093 Uiso 0.50 1 d P . .
N1 N 0.1588(2) 0.1610(2) 0.02720(9) 0.0481(6) Uani 1 1 d . . .
N2 N 0.0060(2) 0.1846(2) 0.08963(8) 0.0458(5) Uani 1 1 d . . .
N3 N 0.0700(3) 0.0043(3) 0.06528(10) 0.0667(8) Uani 1 1 d . . .
H301 H 0.0199 -0.0253 0.0862 0.080 Uiso 1 1 calc R . .
H302 H 0.1147 -0.0404 0.0474 0.080 Uiso 1 1 calc R . .
N4 N 0.2126(2) 0.3684(2) 0.18218(9) 0.0473(6) Uani 1 1 d . . .
N5 N 0.3774(2) 0.3796(2) 0.12465(8) 0.0460(6) Uani 1 1 d . . .
N6 N 0.2886(3) 0.5440(2) 0.15565(10) 0.0661(8) Uani 1 1 d . . .
H601 H 0.3381 0.5846 0.1381 0.079 Uiso 1 1 calc R . .
H602 H 0.2360 0.5781 0.1742 0.079 Uiso 1 1 calc R . .
N7 N 0.0837(2) 0.6646(2) 0.22168(8) 0.0462(6) Uani 1 1 d . . .
N8 N 0.0000 0.4947(3) 0.2500 0.0612(10) Uani 1 2 d S . .
H801 H -0.0608 0.4614 0.2699 0.078 Uiso 1 1 d . . .
C1 C 0.2614(3) 0.3213(3) -0.01195(13) 0.0702(10) Uani 1 1 d . . .
H11 H 0.3409 0.3033 0.0001 0.084 Uiso 1 1 calc R . .
H12 H 0.2528 0.4041 -0.0152 0.084 Uiso 1 1 calc R . .
H13 H 0.2495 0.2853 -0.0438 0.084 Uiso 1 1 calc R . .
C2 C 0.1687(3) 0.2761(3) 0.02412(10) 0.0478(7) Uani 1 1 d . . .
C3 C 0.0989(3) 0.3487(3) 0.05233(12) 0.0541(8) Uani 1 1 d . . .
H3 H 0.1063 0.4291 0.0497 0.065 Uiso 1 1 calc R . .
C4 C 0.0167(3) 0.2987(3) 0.08505(11) 0.0498(7) Uani 1 1 d . . .
C5 C -0.0628(4) 0.3723(3) 0.11678(15) 0.0749(11) Uani 1 1 d . . .
H51 H -0.0605 0.3443 0.1504 0.090 Uiso 1 1 calc R . .
H52 H -0.1443 0.3687 0.1045 0.090 Uiso 1 1 calc R . .
H53 H -0.0349 0.4514 0.1159 0.090 Uiso 1 1 calc R . .
C6 C 0.0785(3) 0.1201(2) 0.06052(10) 0.0451(6) Uani 1 1 d . . .
C7 C 0.1311(3) 0.1850(3) 0.21009(14) 0.0694(10) Uani 1 1 d . . .
H71 H 0.0773 0.2376 0.2268 0.083 Uiso 1 1 calc R . .
H72 H 0.1744 0.1397 0.2343 0.083 Uiso 1 1 calc R . .
H73 H 0.0852 0.1341 0.1890 0.083 Uiso 1 1 calc R . .
C8 C 0.2184(3) 0.2525(3) 0.17944(11) 0.0484(7) Uani 1 1 d . . .
C9 C 0.3021(3) 0.1964(3) 0.14978(11) 0.0518(7) Uani 1 1 d . . .
H9 H 0.3046 0.1156 0.1481 0.062 Uiso 1 1 calc R . .
C10 C 0.3817(3) 0.2637(3) 0.12273(10) 0.0470(7) Uani 1 1 d . . .
C11 C 0.4754(3) 0.2098(3) 0.08996(14) 0.0634(9) Uani 1 1 d . . .
H111 H 0.5269 0.1605 0.1095 0.076 Uiso 1 1 calc R . .
H112 H 0.5230 0.2699 0.0747 0.076 Uiso 1 1 calc R . .
H113 H 0.4365 0.1645 0.0646 0.076 Uiso 1 1 calc R . .
C12 C 0.2935(3) 0.4272(3) 0.15416(10) 0.0452(7) Uani 1 1 d . . .
C13 C 0.1749(3) 0.8419(3) 0.19090(14) 0.0660(10) Uani 1 1 d . . .
H131 H 0.2376 0.7881 0.1818 0.079 Uiso 1 1 calc R . .
H132 H 0.2093 0.9051 0.2094 0.079 Uiso 1 1 calc R . .
H133 H 0.1370 0.8715 0.1613 0.079 Uiso 1 1 calc R . .
C14 C 0.0826(3) 0.7809(3) 0.22219(10) 0.0480(7) Uani 1 1 d . . .
C15 C 0.0000 0.8427(4) 0.2500 0.0519(10) Uani 1 2 d S . .
H15 H 0.0000 0.9236 0.2500 0.062 Uiso 1 2 calc SR . .
C16 C 0.0000 0.6115(3) 0.2500 0.0420(8) Uani 1 2 d S . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 116.3(2) . . ?
C4 N2 C6 116.1(2) . . ?
C6 N3 H301 120.0 . . ?
C6 N3 H302 120.0 . . ?
H301 N3 H302 120.0 . . ?
C8 N4 C12 115.9(3) . . ?
C10 N5 C12 117.2(3) . . ?
C12 N6 H601 120.0 . . ?
C12 N6 H602 120.0 . . ?
H601 N6 H602 120.0 . . ?
C14 N7 C16 116.2(3) . . ?
C16 N8 H801 114.0 . . ?
C2 C1 H11 109.5 . . ?
C2 C1 H12 109.5 . . ?
H11 C1 H12 109.5 . . ?
C2 C1 H13 109.5 . . ?
H11 C1 H13 109.5 . . ?
H12 C1 H13 109.5 . . ?
N1 C2 C3 121.8(3) . . ?
N1 C2 C1 116.1(3) . . ?
C3 C2 C1 122.1(3) . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
N2 C4 C3 121.8(3) . . ?
N2 C4 C5 117.2(3) . . ?
C3 C4 C5 121.0(3) . . ?
C4 C5 H51 109.5 . . ?
C4 C5 H52 109.5 . . ?
H51 C5 H52 109.5 . . ?
C4 C5 H53 109.5 . . ?
H51 C5 H53 109.5 . . ?
H52 C5 H53 109.5 . . ?
N3 C6 N2 116.8(3) . . ?
N3 C6 N1 117.2(3) . . ?
N2 C6 N1 126.1(3) . . ?
C8 C7 H71 109.5 . . ?
C8 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C8 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
N4 C8 C9 121.9(3) . . ?
N4 C8 C7 117.3(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N5 C10 C9 121.1(3) . . ?
N5 C10 C11 117.5(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 H111 109.5 . . ?
C10 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
C10 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
N5 C12 N6 117.0(3) . . ?
N5 C12 N4 125.8(3) . . ?
N6 C12 N4 117.2(3) . . ?
C14 C13 H131 109.5 . . ?
C14 C13 H132 109.5 . . ?
H131 C13 H132 109.5 . . ?
C14 C13 H133 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
N7 C14 C15 121.8(3) . . ?
N7 C14 C13 117.1(3) . . ?
C15 C14 C13 121.0(3) . . ?
C14 C15 C14 117.9(4) 3 . ?
C14 C15 H15 121.0 3 . ?
C14 C15 H15 121.0 . . ?
N8 C16 N7 117.01(18) . 3 ?
N8 C16 N7 117.01(17) . . ?
N7 C16 N7 126.0(4) 3 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H101 0.8807 . ?
N1 C2 1.329(4) . ?
N1 C6 1.345(4) . ?
N2 C4 1.323(4) . ?
N2 C6 1.343(4) . ?
N3 C6 1.340(4) . ?
N3 H301 0.8600 . ?
N3 H302 0.8600 . ?
N4 C8 1.336(4) . ?
N4 C12 1.350(4) . ?
N5 C10 1.333(3) . ?
N5 C12 1.337(4) . ?
N6 C12 1.343(4) . ?
N6 H601 0.8600 . ?
N6 H602 0.8600 . ?
N7 C14 1.336(4) . ?
N7 C16 1.345(3) . ?
N8 C16 1.343(4) . ?
N8 H801 0.9396 . ?
C1 C2 1.503(4) . ?
C1 H11 0.9600 . ?
C1 H12 0.9600 . ?
C1 H13 0.9600 . ?
C2 C3 1.366(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.488(4) . ?
C5 H51 0.9600 . ?
C5 H52 0.9600 . ?
C5 H53 0.9600 . ?
C7 C8 1.487(4) . ?
C7 H71 0.9600 . ?
C7 H72 0.9600 . ?
C7 H73 0.9600 . ?
C8 C9 1.380(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.494(4) . ?
C11 H111 0.9600 . ?
C11 H112 0.9600 . ?
C11 H113 0.9600 . ?
C13 C14 1.496(4) . ?
C13 H131 0.9600 . ?
C13 H132 0.9600 . ?
C13 H133 0.9600 . ?
C14 C15 1.377(4) . ?
C15 C14 1.377(4) 3 ?
C15 H15 0.9300 . ?
C16 N7 1.345(3) 3 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(1) H(101) N(1) . . . 2.936(4) 0.881 2.233 136.7 no
N(3) H(301) N(5) . . 5_445 3.022(3) 0.860 2.178 167.2 no
