#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:53:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023645.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_7023645
loop_
_publ_author_name
'Sinha, Indranil'
'Kösters, Jutta'
'Hepp, Alexander'
'Müller, Jens'
_publ_section_title
;
 6-Substituted purines containing thienyl or furyl substituents as
 artificial nucleobases for metal-mediated base pairing.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16080
_journal_page_last               16089
_journal_paper_doi               10.1039/c3dt51691a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C12 H11 Ag N6 O3 S'
_chemical_formula_weight         427.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.954(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.652(3)
_cell_length_b                   7.2312(9)
_cell_length_c                   18.795(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    153(2)
_cell_volume                     3067.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Venture Mo multilayer optic'
_diffrn_radiation_source         Microfocus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16656
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.606
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0507
_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)+(0.1165P)²+2.5144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                3071
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51691a.txt
_cod_data_source_block           mo_is230413_0m_03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3067.0(7)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7023645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag1 Ag 0.863499(13) 0.95887(5) 0.193127(15) 0.02890(16) Uani 1 1 d .
N1 N 0.87283(14) 0.7759(5) 0.29321(18) 0.0256(7) Uani 1 1 d .
C1 C 0.91182(17) 0.8017(5) 0.3482(2) 0.0279(8) Uani 1 1 d .
H1 H 0.9505 0.8481 0.3436 0.033 Uiso 1 1 calc R
N2 N 0.89237(14) 0.7570(5) 0.41200(17) 0.0261(7) Uani 1 1 d .
C21 C 0.9241(2) 0.7672(7) 0.4829(2) 0.0384(11) Uani 1 1 d .
H21A H 0.9651 0.8065 0.4786 0.058 Uiso 1 1 calc R
H21B H 0.9241 0.6452 0.5056 0.058 Uiso 1 1 calc R
H21C H 0.9045 0.8567 0.5122 0.058 Uiso 1 1 calc R
C2 C 0.83489(17) 0.7006(5) 0.3977(2) 0.0243(8) Uani 1 1 d .
C3 C 0.82320(16) 0.7112(5) 0.32350(18) 0.0190(7) Uani 1 1 d .
N3 N 0.79691(15) 0.6499(5) 0.44431(16) 0.0264(7) Uani 1 1 d .
C4 C 0.74404(18) 0.6084(6) 0.4121(2) 0.0262(8) Uani 1 1 d .
H4 H 0.7143 0.5760 0.4425 0.031 Uiso 1 1 calc R
N4 N 0.72742(14) 0.6068(4) 0.34102(16) 0.0214(6) Uani 1 1 d .
C5 C 0.76747(16) 0.6572(5) 0.29558(19) 0.0203(7) Uani 1 1 d .
C6 C 0.75115(17) 0.6493(5) 0.21874(19) 0.0223(7) Uani 1 1 d .
C7 C 0.78992(15) 0.5977(4) 0.16399(17) 0.0157(6) Uani 1 1 d .
H7 H 0.8305 0.5645 0.1721 0.019 Uiso 1 1 calc R
C8 C 0.7569(2) 0.6056(7) 0.0969(2) 0.0402(11) Uani 1 1 d .
H8 H 0.7734 0.5732 0.0538 0.048 Uiso 1 1 calc R
C9 C 0.7006(3) 0.6620(7) 0.0982(2) 0.0421(12) Uani 1 1 d .
H9 H 0.6740 0.6761 0.0566 0.051 Uiso 1 1 calc R
S1A S 0.68228(5) 0.70544(15) 0.18164(6) 0.0338(3) Uani 1 1 d .
N5 N 0.91426(16) 0.7681(6) 0.0669(2) 0.0388(9) Uani 1 1 d .
O51 O 0.86903(14) 0.8627(5) 0.06547(17) 0.0380(7) Uani 1 1 d .
O52 O 0.92941(19) 0.7004(8) 0.0103(2) 0.0754(15) Uani 1 1 d .
O53 O 0.94349(19) 0.7412(8) 0.1242(2) 0.0750(15) Uani 1 1 d .
N10 N 0.9370(2) 1.1788(9) 0.1817(3) 0.0671(16) Uani 1 1 d .
C10 C 0.9754(2) 1.2630(8) 0.1647(3) 0.0434(11) Uani 1 1 d .
C11 C 1.0242(2) 1.3715(8) 0.1423(3) 0.0484(13) Uani 1 1 d .
H11A H 1.0086 1.4803 0.1159 0.073 Uiso 1 1 calc R
H11B H 1.0474 1.2963 0.1115 0.073 Uiso 1 1 calc R
H11C H 1.0495 1.4113 0.1844 0.073 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N10 117.00(16) . .
N1 Ag1 N4 120.05(11) . 4_655
N10 Ag1 N4 106.25(19) . 4_655
N1 Ag1 O51 127.94(11) . .
N10 Ag1 O51 90.34(15) . .
N4 Ag1 O51 88.85(10) 4_655 .
C1 N1 C3 103.8(3) . .
C1 N1 Ag1 124.9(3) . .
C3 N1 Ag1 120.8(2) . .
N1 C1 N2 114.6(4) . .
N1 C1 H1 122.7 . .
N2 C1 H1 122.7 . .
C1 N2 C2 106.0(3) . .
C1 N2 C21 128.7(4) . .
C2 N2 C21 125.4(4) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C2 N2 127.7(3) . .
N3 C2 C3 126.4(4) . .
N2 C2 C3 105.9(3) . .
C5 C3 N1 133.4(3) . .
C5 C3 C2 116.8(3) . .
N1 C3 C2 109.7(3) . .
C4 N3 C2 111.8(3) . .
N3 C4 N4 127.8(4) . .
N3 C4 H4 116.1 . .
N4 C4 H4 116.1 . .
C5 N4 C4 118.5(3) . .
C5 N4 Ag1 124.7(2) . 4_645
C4 N4 Ag1 115.7(3) . 4_645
N4 C5 C3 118.6(3) . .
N4 C5 C6 119.3(3) . .
C3 C5 C6 122.1(3) . .
C7 C6 C5 126.3(3) . .
C7 C6 S1A 111.0(2) . .
C5 C6 S1A 122.7(3) . .
C8 C7 C6 108.4(4) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
C9 C8 C7 115.4(4) . .
C9 C8 H8 122.3 . .
C7 C8 H8 122.3 . .
C8 C9 S1A 112.6(3) . .
C8 C9 H9 123.7 . .
S1A C9 H9 123.7 . .
C9 S1A C6 92.6(2) . .
O51 N5 O53 119.4(4) . .
O51 N5 O52 119.4(4) . .
O53 N5 O52 121.2(5) . .
N5 O51 Ag1 104.1(3) . .
C10 N10 Ag1 165.7(5) . .
N10 C10 C11 179.4(6) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.294(3) .
Ag1 N10 2.326(5) .
Ag1 N4 2.360(3) 4_655
Ag1 O51 2.511(3) .
N1 C1 1.314(5) .
N1 C3 1.385(5) .
C1 N2 1.351(5) .
C1 H1 0.9500 .
N2 C2 1.369(5) .
N2 C21 1.461(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C2 N3 1.331(5) .
C2 C3 1.400(5) .
C3 C5 1.381(5) .
N3 C4 1.329(5) .
C4 N4 1.356(5) .
C4 H4 0.9500 .
N4 C5 1.349(5) .
N4 Ag1 2.360(3) 4_645
C5 C6 1.461(5) .
C6 C7 1.458(5) .
C6 S1A 1.702(4) .
C7 C8 1.410(5) .
C7 H7 0.9500 .
C8 C9 1.341(8) .
C8 H8 0.9500 .
C9 S1A 1.686(5) .
C9 H9 0.9500 .
N5 O51 1.230(5) .
N5 O53 1.230(5) .
N5 O52 1.246(5) .
N10 C10 1.129(7) .
C10 C11 1.448(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N10 Ag1 N1 C1 9.3(4) . .
N4 Ag1 N1 C1 -121.9(3) 4_655 .
O51 Ag1 N1 C1 123.2(3) . .
N10 Ag1 N1 C3 148.1(3) . .
N4 Ag1 N1 C3 17.0(3) 4_655 .
O51 Ag1 N1 C3 -98.0(3) . .
C3 N1 C1 N2 0.9(5) . .
Ag1 N1 C1 N2 145.3(3) . .
N1 C1 N2 C2 -1.4(5) . .
N1 C1 N2 C21 179.4(4) . .
C1 N2 C2 N3 -177.2(4) . .
C21 N2 C2 N3 2.0(7) . .
C1 N2 C2 C3 1.3(4) . .
C21 N2 C2 C3 -179.5(4) . .
C1 N1 C3 C5 -179.6(4) . .
Ag1 N1 C3 C5 34.1(6) . .
C1 N1 C3 C2 0.0(4) . .
Ag1 N1 C3 C2 -146.2(3) . .
N3 C2 C3 C5 -2.6(6) . .
N2 C2 C3 C5 178.9(3) . .
N3 C2 C3 N1 177.7(4) . .
N2 C2 C3 N1 -0.8(4) . .
N2 C2 N3 C4 178.1(4) . .
C3 C2 N3 C4 -0.1(6) . .
C2 N3 C4 N4 2.6(6) . .
N3 C4 N4 C5 -2.0(6) . .
N3 C4 N4 Ag1 166.3(3) . 4_645
C4 N4 C5 C3 -1.1(5) . .
Ag1 N4 C5 C3 -168.2(3) 4_645 .
C4 N4 C5 C6 177.6(3) . .
Ag1 N4 C5 C6 10.4(5) 4_645 .
N1 C3 C5 N4 -177.3(4) . .
C2 C3 C5 N4 3.0(5) . .
N1 C3 C5 C6 4.1(6) . .
C2 C3 C5 C6 -175.5(3) . .
N4 C5 C6 C7 -143.8(4) . .
C3 C5 C6 C7 34.8(5) . .
N4 C5 C6 S1A 37.4(5) . .
C3 C5 C6 S1A -144.0(3) . .
C5 C6 C7 C8 179.3(4) . .
S1A C6 C7 C8 -1.8(4) . .
C6 C7 C8 C9 2.1(5) . .
C7 C8 C9 S1A -1.5(6) . .
C8 C9 S1A C6 0.3(4) . .
C7 C6 S1A C9 0.9(3) . .
C5 C6 S1A C9 179.8(3) . .
O53 N5 O51 Ag1 1.0(5) . .
O52 N5 O51 Ag1 -179.5(4) . .
N1 Ag1 O51 N5 -48.6(3) . .
N10 Ag1 O51 N5 76.8(3) . .
N4 Ag1 O51 N5 -176.9(3) 4_655 .
N1 Ag1 N10 C10 112(2) . .
N4 Ag1 N10 C10 -110(2) 4_655 .
O51 Ag1 N10 C10 -22(2) . .
Ag1 N10 C10 C11 72(83) . .
