#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:18:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179659 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/12/4511264.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_4511264
loop_
_publ_author_name
'Li, Peng'
'Alduhaish, Osamah'
'Arman, Hadi D.'
'Wang, Hailong'
'Alfooty, Khalid'
'Chen, Banglin'
_publ_section_title
;
 Solvent Dependent Structures of Hydrogen-Bonded Organic Frameworks of
 2,6-Diaminopurine
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3634
_journal_paper_doi               10.1021/cg500602x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C5 H6 N6'
_chemical_formula_sum            'C5 H6 N6'
_chemical_formula_weight         150.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.711(3)
_cell_length_b                   18.711(3)
_cell_length_c                   10.843(2)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.5
_cell_volume                     3287.6(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4517
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                1479
_reflns_number_total             1672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500602x_si_004.cif
_cod_data_source_block           DAP-anisole
_cod_depositor_comments
'Adding full bibliography for 4511263--4511265.cif.'
_cod_original_cell_volume        3287.3(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4511264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.14084(14) 0.72293(14) 0.0212(2) 0.0114(7) Uani 1 1 d .
C5 C 0.21589(17) 0.78443(17) 0.0520(2) 0.0111(7) Uani 1 1 d .
N3 N 0.31688(15) 0.84550(15) -0.2343(2) 0.0141(7) Uani 1 1 d .
H3B H 0.3206 0.8420 -0.3129 0.017 Uiso 1 1 calc R
N6 N 0.23365(15) 0.80367(15) 0.1719(2) 0.0125(7) Uani 1 1 d .
H6A H 0.1971 0.7766 0.2273 0.015 Uiso 1 1 calc R
H6B H 0.2816 0.8430 0.1931 0.015 Uiso 1 1 calc R
N2 N 0.17559(15) 0.73445(15) -0.1966(2) 0.0134(7) Uani 1 1 d .
N4 N 0.35471(14) 0.89164(14) -0.0417(2) 0.0134(7) Uani 1 1 d .
N5 N 0.04679(15) 0.63844(16) -0.1236(2) 0.0171(7) Uani 1 1 d .
H5A H 0.0326 0.6211 -0.1980 0.020 Uiso 1 1 calc R
H5B H 0.0121 0.6158 -0.0643 0.020 Uiso 1 1 calc R
C4 C 0.27343(16) 0.82658(16) -0.0432(3) 0.0113(7) Uani 1 1 d .
C2 C 0.24889(17) 0.79739(17) -0.1617(3) 0.0118(7) Uani 1 1 d .
C1 C 0.12412(17) 0.70160(16) -0.0999(3) 0.0113(7) Uani 1 1 d .
C3 C 0.37683(17) 0.89959(18) -0.1571(3) 0.0154(7) Uani 1 1 d .
H3A H 0.432(2) 0.949(3) -0.199(4) 0.019 Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0143(12) 0.0131(12) 0.0063(12) -0.0007(8) -0.0004(8) 0.0065(9)
C5 0.0144(13) 0.0124(13) 0.0078(14) 0.0006(10) 0.0000(10) 0.0078(10)
N3 0.0142(12) 0.0167(12) 0.0070(13) 0.0005(9) 0.0023(9) 0.0045(10)
N6 0.0138(11) 0.0145(12) 0.0052(12) 0.0000(8) 0.0015(8) 0.0041(9)
N2 0.0151(12) 0.0188(12) 0.0057(12) -0.0024(9) -0.0008(8) 0.0081(10)
N4 0.0127(12) 0.0126(12) 0.0104(13) -0.0003(9) 0.0005(9) 0.0030(9)
N5 0.0123(12) 0.0221(13) 0.0100(13) -0.0042(9) -0.0012(9) 0.0035(10)
C4 0.0134(14) 0.0121(13) 0.0085(14) 0.0018(10) 0.0008(10) 0.0064(10)
C2 0.0132(13) 0.0145(13) 0.0079(14) 0.0014(10) 0.0021(10) 0.0071(11)
C1 0.0127(13) 0.0112(12) 0.0085(14) -0.0015(10) -0.0006(10) 0.0048(10)
C3 0.0147(13) 0.0179(14) 0.0110(14) -0.0003(10) 0.0001(11) 0.0061(11)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C5 N1 C1 118.8(2)
N1 C5 N6 118.9(3)
N1 C5 C4 118.4(2)
N6 C5 C4 122.6(3)
C3 N3 C2 106.4(2)
C3 N3 H3B 126.8
C2 N3 H3B 126.8
C5 N6 H6A 120.0
C5 N6 H6B 120.0
H6A N6 H6B 120.0
C2 N2 C1 111.4(2)
C3 N4 C4 103.5(2)
C1 N5 H5A 120.0
C1 N5 H5B 120.0
H5A N5 H5B 120.0
C2 C4 N4 111.0(2)
C2 C4 C5 116.7(2)
N4 C4 C5 132.3(3)
N2 C2 N3 128.1(3)
N2 C2 C4 127.0(3)
N3 C2 C4 104.9(2)
N2 C1 N5 117.2(3)
N2 C1 N1 127.6(3)
N5 C1 N1 115.2(2)
N4 C3 N3 114.2(2)
N4 C3 H3A 128(2)
N3 C3 H3A 117(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C5 1.339(4)
N1 C1 1.362(3)
C5 N6 1.345(3)
C5 C4 1.413(4)
N3 C3 1.360(4)
N3 C2 1.379(4)
N3 H3B 0.8600
N6 H6A 0.8600
N6 H6B 0.8600
N2 C2 1.340(3)
N2 C1 1.347(4)
N4 C3 1.303(4)
N4 C4 1.394(3)
N5 C1 1.359(3)
N5 H5A 0.8600
N5 H5B 0.8600
C4 C2 1.382(4)
C3 H3A 1.08(4)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.021 0.017 -0.006 3979.9 35.2
