#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215359.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_7215359
loop_
_publ_author_name
'Venkatesh, V.'
'Kumar, Jitendra'
'Verma, Sandeep'
_publ_section_title
;
 Adenine containing architectures from silver supported dimeric units
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6030
_journal_paper_doi               10.1039/c1ce05696d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C10 H16 N6'
_chemical_formula_weight         220.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.187(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9530(19)
_cell_length_b                   11.212(3)
_cell_length_c                   12.307(3)
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     1068.5(5)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.095(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   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0626
_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)+(0.0970P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                1567
_reflns_number_total             2084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05696d.txt
_cod_data_source_block           ligand1
_cod_original_cell_volume        1068.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7215359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
C2 C 1.0943(3) 0.30378(18) 1.18931(17) 0.0217(5) Uani 1 1 d .
H2 H 1.1715 0.3446 1.2451 0.026 Uiso 1 1 calc R
C4 C 0.9487(2) 0.14013(17) 1.12780(16) 0.0182(5) Uani 1 1 d .
C5 C 0.8698(2) 0.19283(18) 1.02863(17) 0.0180(5) Uani 1 1 d .
C6 C 0.9145(2) 0.31179(18) 1.01269(16) 0.0193(5) Uani 1 1 d .
C8 C 0.7777(3) 0.01264(17) 1.01824(17) 0.0196(5) Uani 1 1 d .
C10 C 0.9605(3) -0.06325(19) 1.21165(18) 0.0240(5) Uani 1 1 d .
H10A H 1.0746 -0.0371 1.2507 0.029 Uiso 1 1 calc R
H10B H 0.9734 -0.1397 1.1775 0.029 Uiso 1 1 calc R
C11 C 0.8498(3) -0.08032(18) 1.29653(19) 0.0266(6) Uani 1 1 d .
H11A H 0.7364 -0.1082 1.2581 0.032 Uiso 1 1 calc R
H11B H 0.9017 -0.1414 1.3495 0.032 Uiso 1 1 calc R
C12 C 0.8297(3) 0.0332(2) 1.35975(19) 0.0311(6) Uani 1 1 d .
H12A H 0.9411 0.0594 1.4007 0.047 Uiso 1 1 calc R
H12B H 0.7571 0.0178 1.4107 0.047 Uiso 1 1 calc R
H12C H 0.7783 0.0940 1.3079 0.047 Uiso 1 1 calc R
C13 C 0.5784(3) -0.0781(2) 0.86526(19) 0.0326(6) Uani 1 1 d .
H13A H 0.5244 -0.1538 0.8441 0.049 Uiso 0.50 1 calc PR
H13B H 0.6452 -0.0554 0.8127 0.049 Uiso 0.50 1 calc PR
H13C H 0.4913 -0.0190 0.8659 0.049 Uiso 0.50 1 calc PR
H13D H 0.5829 0.0016 0.8377 0.049 Uiso 0.50 1 calc PR
H13E H 0.4621 -0.0967 0.8691 0.049 Uiso 0.50 1 calc PR
H13F H 0.6160 -0.1332 0.8159 0.049 Uiso 0.50 1 calc PR
C14 C 0.6743(3) -0.19660(18) 1.03435(18) 0.0258(6) Uani 1 1 d .
H14A H 0.6061 -0.2523 0.9835 0.039 Uiso 0.50 1 calc PR
H14B H 0.6189 -0.1804 1.0944 0.039 Uiso 0.50 1 calc PR
H14C H 0.7867 -0.2299 1.0639 0.039 Uiso 0.50 1 calc PR
H14D H 0.7351 -0.1894 1.1110 0.039 Uiso 0.50 1 calc PR
H14E H 0.7222 -0.2613 1.0001 0.039 Uiso 0.50 1 calc PR
H14F H 0.5544 -0.2119 1.0306 0.039 Uiso 0.50 1 calc PR
N1 N 1.0300(2) 0.36632(15) 1.09643(14) 0.0210(5) Uani 1 1 d .
N3 N 1.0629(2) 0.19096(15) 1.21284(14) 0.0210(5) Uani 1 1 d .
N6 N 0.8514(2) 0.37425(15) 0.91914(15) 0.0257(5) Uani 1 1 d .
H6A H 0.8842 0.4466 0.9135 0.031 Uiso 1 1 calc R
H6B H 0.7781 0.3419 0.8649 0.031 Uiso 1 1 calc R
N7 N 0.7626(2) 0.11341(14) 0.95965(14) 0.0199(5) Uani 1 1 d .
N8 N 0.6914(3) -0.08737(16) 0.97625(17) 0.0348(6) Uani 1 1 d .
N9 N 0.8908(2) 0.02316(14) 1.12305(14) 0.0201(5) Uani 1 1 d .
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
N3 C2 N1 128.89(19)
N3 C4 C5 126.86(19)
N3 C4 N9 126.30(18)
C5 C4 N9 106.84(17)
C4 C5 N7 111.20(18)
C4 C5 C6 117.00(18)
N7 C5 C6 131.74(19)
N6 C6 N1 118.12(18)
N6 C6 C5 123.87(18)
N1 C6 C5 118.00(18)
N7 C8 N8 121.4(2)
N7 C8 N9 112.80(17)
N8 C8 N9 125.80(18)
N9 C10 C11 114.32(17)
C12 C11 C10 112.99(17)
C2 N1 C6 118.18(18)
C2 N3 C4 111.05(17)
C8 N7 C5 104.32(17)
C8 N8 C14 127.71(19)
C8 N8 C13 116.69(17)
C14 N8 C13 114.72(17)
C4 N9 C8 104.84(16)
C4 N9 C10 121.77(17)
C8 N9 C10 133.09(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C2 N3 1.334(3)
C2 N1 1.339(3)
C4 N3 1.346(2)
C4 C5 1.372(3)
C4 N9 1.387(3)
C5 N7 1.382(2)
C5 C6 1.405(3)
C6 N6 1.343(2)
C6 N1 1.359(3)
C8 N7 1.331(2)
C8 N8 1.354(3)
C8 N9 1.399(3)
C10 N9 1.469(3)
C10 C11 1.524(3)
C11 C12 1.519(3)
C13 N8 1.457(3)
C14 N8 1.440(3)
