#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506206.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_4506206
loop_
_publ_author_name
'Khanna, Shruti'
'Verma, Sandeep'
_publ_section_title
;
 Crystallographic Signatures ofN6-Methoxyadenine Imino Tautomer--Silver
 Complexes
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3025
_journal_paper_doi               10.1021/cg300231r
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C26 H26 Ag2 Cl2 N10 O10'
_chemical_formula_weight         925.21
_chemical_name_systematic
;
 ?
;
_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                101.292(5)
_cell_angle_beta                 98.813(4)
_cell_angle_gamma                93.590(3)
_cell_formula_units_Z            2
_cell_length_a                   9.915(2)
_cell_length_b                   9.942(2)
_cell_length_c                   16.461(3)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     1565.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10296
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7745
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0667
_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)+(0.0996P)²+15.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.2420
_reflns_number_gt                4947
_reflns_number_total             7354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300231r_si_003.cif
_cod_data_source_block           complex4
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1565.4(6)
_cod_database_code               4506206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.47633(7) -0.03489(7) 0.07561(4) 0.0276(2) Uani 1 1 d .
Ag2 Ag -0.12501(8) 0.45282(7) 0.44643(5) 0.0314(2) Uani 1 1 d .
Cl1 Cl 0.4765(2) 0.0157(2) 0.34135(14) 0.0303(5) Uani 1 1 d .
Cl2 Cl -0.2934(2) 0.3208(2) 0.13525(14) 0.0299(5) Uani 1 1 d .
N3' N 0.1051(7) -0.0540(7) 0.4188(5) 0.0216(15) Uani 1 1 d .
C6 C 0.3308(10) 0.2645(9) -0.0231(5) 0.0264(19) Uani 1 1 d .
N1 N 0.2606(8) 0.3784(8) -0.0394(5) 0.0265(17) Uani 1 1 d .
H1 H 0.2741 0.4095 -0.0830 0.032 Uiso 1 1 calc R
O3 O 0.3320(7) 0.0173(9) 0.3231(4) 0.0396(18) Uani 1 1 d .
C4 C 0.2053(9) 0.2959(8) 0.0926(5) 0.0215(12) Uani 1 1 d .
O1 O 0.5340(8) 0.0228(8) 0.2672(4) 0.0407(18) Uani 1 1 d .
C11' C -0.1131(10) -0.0403(9) 0.1590(5) 0.0261(19) Uani 1 1 d .
H11' H -0.1764 0.0249 0.1635 0.031 Uiso 1 1 calc R
N7' N -0.0670(8) 0.2503(7) 0.4161(4) 0.0231(15) Uani 1 1 d .
C11 C 0.3005(11) 0.3678(12) 0.3383(6) 0.038(2) Uani 1 1 d .
H11 H 0.3417 0.2867 0.3250 0.046 Uiso 1 1 calc R
N9' N -0.1005(7) 0.0293(7) 0.3554(4) 0.0203(14) Uani 1 1 d .
O1' O -0.2768(10) 0.2222(9) 0.0632(5) 0.058(2) Uani 1 1 d .
N9 N 0.1887(7) 0.2331(7) 0.1577(4) 0.0211(11) Uani 1 1 d .
N1' N 0.2511(8) 0.1233(8) 0.5116(5) 0.0253(16) Uani 1 1 d .
H1' H 0.3287 0.1429 0.5449 0.030 Uiso 1 1 calc R
C8 C 0.2699(9) 0.1279(9) 0.1521(5) 0.0233(18) Uani 1 1 d .
H8 H 0.2771 0.0680 0.1892 0.028 Uiso 1 1 calc R
O4 O 0.5366(9) 0.1297(9) 0.4068(5) 0.048(2) Uani 1 1 d .
C13 C 0.3052(12) 0.5936(12) 0.4242(6) 0.041(3) Uani 1 1 d .
H13 H 0.3522 0.6657 0.4656 0.049 Uiso 1 1 calc R
O3' O -0.4211(8) 0.3784(9) 0.1212(6) 0.054(2) Uani 1 1 d .
N3 N 0.1405(8) 0.4056(8) 0.0743(5) 0.0268(16) Uani 1 1 d .
O2' O -0.1856(8) 0.4316(9) 0.1534(5) 0.050(2) Uani 1 1 d .
C9 C 0.1028(10) 0.2707(10) 0.2222(6) 0.029(2) Uani 1 1 d .
H9A H 0.0784 0.1900 0.2437 0.035 Uiso 1 1 calc R
H9B H 0.0188 0.3022 0.1971 0.035 Uiso 1 1 calc R
C5 C 0.2962(9) 0.2240(8) 0.0504(5) 0.0215(12) Uani 1 1 d .
O4' O -0.2855(12) 0.2573(9) 0.2054(6) 0.067(3) Uani 1 1 d .
N7 N 0.3380(7) 0.1196(7) 0.0882(4) 0.0211(11) Uani 1 1 d .
O2 O 0.5084(9) -0.1094(9) 0.3677(6) 0.055(2) Uani 1 1 d .
C10' C -0.0869(9) -0.1204(9) 0.2215(5) 0.0235(18) Uani 1 1 d .
C9' C -0.1606(10) -0.0989(9) 0.2955(5) 0.0255(19) Uani 1 1 d .
H9D H -0.2571 -0.0926 0.2766 0.031 Uiso 1 1 calc R
H9C H -0.1525 -0.1765 0.3230 0.031 Uiso 1 1 calc R
C4' C 0.0231(8) 0.0464(8) 0.4069(5) 0.0193(12) Uani 1 1 d .
C5' C 0.0442(9) 0.1839(8) 0.4454(5) 0.0193(12) Uani 1 1 d .
C12 C 0.3662(13) 0.4735(11) 0.4034(6) 0.043(3) Uani 1 1 d .
H12 H 0.4514 0.4632 0.4330 0.052 Uiso 1 1 calc R
C15 C 0.1114(11) 0.5014(10) 0.3175(6) 0.031(2) Uani 1 1 d .
H15 H 0.0250 0.5104 0.2889 0.037 Uiso 1 1 calc R
C14 C 0.1759(10) 0.6086(9) 0.3846(6) 0.030(2) Uani 1 1 d .
H14 H 0.1323 0.6869 0.4015 0.037 Uiso 1 1 calc R
C13' C 0.0487(11) -0.1566(11) 0.0830(7) 0.036(2) Uani 1 1 d .
H13' H 0.0945 -0.1684 0.0372 0.044 Uiso 1 1 calc R
C8' C -0.1499(9) 0.1540(9) 0.3632(5) 0.0239(18) Uani 1 1 d .
H8' H -0.2335 0.1696 0.3340 0.029 Uiso 1 1 calc R
C2 C 0.1753(10) 0.4414(10) 0.0071(6) 0.0271(19) Uani 1 1 d .
H2 H 0.1372 0.5170 -0.0093 0.033 Uiso 1 1 calc R
C12' C -0.0436(12) -0.0601(10) 0.0916(5) 0.033(2) Uani 1 1 d .
H12' H -0.0599 -0.0067 0.0512 0.040 Uiso 1 1 calc R
C6' C 0.1668(9) 0.2310(9) 0.5047(5) 0.0234(18) Uani 1 1 d .
C14' C 0.0734(11) -0.2358(11) 0.1422(7) 0.037(2) Uani 1 1 d .
H14' H 0.1350 -0.3025 0.1365 0.045 Uiso 1 1 calc R
C10 C 0.1756(9) 0.3820(9) 0.2934(5) 0.0243(18) Uani 1 1 d .
C2' C 0.2185(9) -0.0077(9) 0.4698(5) 0.0231(18) Uani 1 1 d .
H2' H 0.2825 -0.0703 0.4782 0.028 Uiso 1 1 calc R
C15' C 0.0062(9) -0.2157(10) 0.2102(6) 0.0271(19) Uani 1 1 d .
H15' H 0.0247 -0.2692 0.2502 0.033 Uiso 1 1 calc R
O6' O 0.3347(7) 0.3594(7) 0.5984(4) 0.0327(16) Uani 1 1 d .
O6 O 0.4137(7) 0.2738(7) -0.1420(4) 0.0280(14) Uani 1 1 d .
N6 N 0.4095(8) 0.2100(7) -0.0707(4) 0.0261(12) Uani 1 1 d .
N6' N 0.2022(8) 0.3518(7) 0.5519(4) 0.0261(12) Uani 1 1 d .
C16 C 0.5556(10) 0.3113(11) -0.1462(7) 0.033(2) Uani 1 1 d .
H16A H 0.5967 0.3760 -0.0958 0.049 Uiso 1 1 calc R
H16B H 0.5599 0.3525 -0.1940 0.049 Uiso 1 1 calc R
H16C H 0.6042 0.2304 -0.1516 0.049 Uiso 1 1 calc R
C16' C 0.3440(13) 0.4522(12) 0.6772(7) 0.044(3) Uani 1 1 d .
H16D H 0.3259 0.5423 0.6680 0.065 Uiso 1 1 calc R
H16E H 0.4345 0.4565 0.7088 0.065 Uiso 1 1 calc R
H16F H 0.2780 0.4205 0.7079 0.065 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'
Cl Cl 0.1484 0.1585 '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
N7 Ag1 N6 170.3(3) . 2_655
N7 Ag1 Ag1 89.00(19) . 2_655
N6 Ag1 Ag1 98.4(2) 2_655 2_655
N7' Ag2 N6' 167.3(3) . 2_566
N7' Ag2 Ag2 92.3(2) . 2_566
N6' Ag2 Ag2 97.4(2) 2_566 2_566
O3 Cl1 O4 111.1(5) . .
O3 Cl1 O2 109.5(5) . .
O4 Cl1 O2 108.7(5) . .
O3 Cl1 O1 109.4(4) . .
O4 Cl1 O1 109.0(5) . .
O2 Cl1 O1 109.2(5) . .
O4' Cl2 O1' 109.4(6) . .
O4' Cl2 O3' 110.7(6) . .
O1' Cl2 O3' 110.6(5) . .
O4' Cl2 O2' 108.2(6) . .
O1' Cl2 O2' 110.1(6) . .
O3' Cl2 O2' 107.8(5) . .
C2' N3' C4' 112.7(7) . .
N6 C6 N1 121.5(8) . .
N6 C6 C5 128.0(8) . .
N1 C6 C5 110.6(7) . .
C2 N1 C6 125.4(8) . .
N3 C4 N9 125.5(8) . .
N3 C4 C5 128.4(8) . .
N9 C4 C5 106.0(7) . .
C12' C11' C10' 119.4(9) . .
C8' N7' C5' 105.2(7) . .
C8' N7' Ag2 120.4(6) . .
C5' N7' Ag2 134.2(6) . .
C10 C11 C12 120.7(10) . .
C8' N9' C4' 107.1(7) . .
C8' N9' C9' 126.9(7) . .
C4' N9' C9' 125.6(7) . .
C8 N9 C4 106.2(7) . .
C8 N9 C9 125.9(8) . .
C4 N9 C9 127.9(7) . .
C2' N1' C6' 124.5(8) . .
N7 C8 N9 112.7(7) . .
C14 C13 C12 121.1(10) . .
C2 N3 C4 111.5(8) . .
N9 C9 C10 111.4(8) . .
N7 C5 C4 110.8(8) . .
N7 C5 C6 130.5(8) . .
C4 C5 C6 118.7(7) . .
C8 N7 C5 104.2(7) . .
C8 N7 Ag1 116.7(6) . .
C5 N7 Ag1 139.1(6) . .
C15' C10' C11' 117.1(8) . .
C15' C10' C9' 122.9(8) . .
C11' C10' C9' 119.9(8) . .
N9' C9' C10' 109.6(7) . .
N3' C4' N9' 125.9(8) . .
N3' C4' C5' 127.8(8) . .
N9' C4' C5' 106.3(7) . .
C4' C5' N7' 108.9(7) . .
C4' C5' C6' 118.4(7) . .
N7' C5' C6' 132.7(7) . .
C13 C12 C11 120.1(11) . .
C10 C15 C14 121.0(9) . .
C13 C14 C15 118.1(9) . .
C12' C13' C14' 119.7(9) . .
N7' C8' N9' 112.5(8) . .
N3 C2 N1 125.4(9) . .
C13' C12' C11' 121.4(9) . .
N6' C6' N1' 120.1(8) . .
N6' C6' C5' 128.5(8) . .
N1' C6' C5' 111.3(8) . .
C13' C14' C15' 119.4(10) . .
C11 C10 C15 118.8(8) . .
C11 C10 C9 122.0(8) . .
C15 C10 C9 119.1(8) . .
N3' C2' N1' 125.3(8) . .
C10' C15' C14' 123.0(9) . .
N6' O6' C16' 109.8(7) . .
N6 O6 C16 108.6(6) . .
C6 N6 O6 112.5(7) . .
C6 N6 Ag1 134.5(7) . 2_655
O6 N6 Ag1 112.8(5) . 2_655
C6' N6' O6' 111.2(7) . .
C6' N6' Ag2 133.4(6) . 2_566
O6' N6' Ag2 113.7(5) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N7 2.124(6) .
Ag1 N6 2.130(7) 2_655
Ag1 Ag1 2.8093(14) 2_655
Ag2 N7' 2.115(7) .
Ag2 N6' 2.129(7) 2_566
Ag2 Ag2 2.8030(15) 2_566
Cl1 O3 1.420(7) .
Cl1 O4 1.428(8) .
Cl1 O2 1.433(8) .
Cl1 O1 1.436(7) .
Cl2 O4' 1.415(8) .
Cl2 O1' 1.421(8) .
Cl2 O3' 1.427(8) .
Cl2 O2' 1.439(8) .
N3' C2' 1.295(11) .
N3' C4' 1.351(10) .
C6 N6 1.262(11) .
C6 N1 1.414(11) .
C6 C5 1.430(12) .
N1 C2 1.331(11) .
C4 N3 1.360(10) .
C4 N9 1.367(11) .
C4 C5 1.373(12) .
C11' C12' 1.383(13) .
C11' C10' 1.422(11) .
N7' C8' 1.307(11) .
N7' C5' 1.392(10) .
C11 C10 1.372(13) .
C11 C12 1.392(14) .
N9' C8' 1.352(10) .
N9' C4' 1.359(11) .
N9' C9' 1.478(10) .
N9 C8 1.357(10) .
N9 C9 1.468(11) .
N1' C2' 1.343(11) .
N1' C6' 1.411(10) .
C8 N7 1.327(11) .
C13 C14 1.377(15) .
C13 C12 1.379(16) .
N3 C2 1.313(12) .
C9 C10 1.501(12) .
C5 N7 1.365(10) .
C10' C15' 1.370(12) .
C10' C9' 1.501(12) .
C4' C5' 1.378(11) .
C5' C6' 1.427(12) .
C15 C10 1.400(12) .
C15 C14 1.416(12) .
C13' C12' 1.370(14) .
C13' C14' 1.372(15) .
C6' N6' 1.291(11) .
C14' C15' 1.376(14) .
O6' N6' 1.404(10) .
O6' C16' 1.424(12) .
O6 N6 1.443(9) .
O6 C16 1.448(12) .
N6 Ag1 2.130(7) 2_655
N6' Ag2 2.129(7) 2_566
