#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506204.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_4506204
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 N12 O8'
_chemical_formula_weight         850.33
_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                79.317(2)
_cell_angle_beta                 78.741(2)
_cell_angle_gamma                71.0960(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2331(10)
_cell_length_b                   7.9989(11)
_cell_length_c                   13.7505(18)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.7
_cell_volume                     731.74(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.934
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7752
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.184
_refine_diff_density_min         -2.900
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0484
_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)+(0.0000P)²+12.0445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                3037
_reflns_number_total             3430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300231r_si_003.cif
_cod_data_source_block           complex2
_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_database_code               4506204
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
C2 C 0.3313(11) 0.2674(9) 0.0314(5) 0.0200(13) Uani 1 1 d .
H2 H 0.4113 0.1561 0.0154 0.024 Uiso 1 1 calc R
C4 C 0.1031(9) 0.4428(9) 0.1309(5) 0.0188(13) Uani 1 1 d .
C5 C 0.1081(10) 0.5932(8) 0.0678(5) 0.0158(12) Uani 1 1 d .
C6 C 0.2368(9) 0.5848(8) -0.0248(5) 0.0142(12) Uani 1 1 d .
C8 C -0.1109(10) 0.6719(9) 0.1942(5) 0.0188(13) Uani 1 1 d .
H8 H -0.2089 0.7394 0.2382 0.023 Uiso 1 1 calc R
C10 C -0.0758(11) 0.3784(10) 0.3042(5) 0.0216(14) Uani 1 1 d .
H10A H -0.0743 0.2651 0.2878 0.026 Uiso 1 1 calc R
H10B H -0.2068 0.4334 0.3380 0.026 Uiso 1 1 calc R
C11 C 0.0740(10) 0.3452(9) 0.3745(5) 0.0186(13) Uani 1 1 d .
C12 C 0.1527(11) 0.4768(9) 0.3835(5) 0.0226(14) Uani 1 1 d .
H12 H 0.1165 0.5873 0.3446 0.027 Uiso 1 1 calc R
C13 C 0.2853(11) 0.4449(11) 0.4500(6) 0.0277(16) Uani 1 1 d .
H13 H 0.3391 0.5336 0.4548 0.033 Uiso 1 1 calc R
C14 C 0.3385(12) 0.2810(11) 0.5095(6) 0.0287(16) Uani 1 1 d .
H14 H 0.4266 0.2592 0.5547 0.034 Uiso 1 1 calc R
C15 C 0.2570(12) 0.1498(11) 0.5000(6) 0.0302(17) Uani 1 1 d .
H15 H 0.2909 0.0399 0.5396 0.036 Uiso 1 1 calc R
C16 C 0.1279(11) 0.1800(10) 0.4333(6) 0.0254(15) Uani 1 1 d .
H16 H 0.0763 0.0906 0.4273 0.031 Uiso 1 1 calc R
C17 C 0.4125(11) 0.8222(10) -0.2406(5) 0.0228(14) Uani 1 1 d .
H17A H 0.2883 0.8913 -0.2621 0.034 Uiso 1 1 calc R
H17B H 0.5085 0.7872 -0.2978 0.034 Uiso 1 1 calc R
H17C H 0.4564 0.8925 -0.2057 0.034 Uiso 1 1 calc R
N1 N 0.3507(9) 0.4104(7) -0.0358(4) 0.0188(11) Uani 1 1 d .
H1 H 0.4383 0.3921 -0.0880 0.023 Uiso 1 1 calc R
N3 N 0.2126(9) 0.2693(8) 0.1159(5) 0.0205(12) Uani 1 1 d .
N6 N 0.2456(8) 0.7228(7) -0.0924(4) 0.0172(11) Uani 1 1 d .
N7 N -0.0300(9) 0.7417(8) 0.1076(4) 0.0201(12) Uani 1 1 d .
N9 N -0.0362(9) 0.4932(8) 0.2117(4) 0.0209(12) Uani 1 1 d .
O6 O 0.3896(7) 0.6682(6) -0.1759(4) 0.0211(10) Uani 1 1 d .
Ag1 Ag 0.00500(9) 0.97822(7) -0.10362(4) 0.02564(19) Uani 1 1 d .
O1 O -0.1217(7) 1.0856(7) -0.2699(4) 0.0255(11) Uani 1 1 d .
O2 O -0.3426(8) 1.1521(7) -0.1404(4) 0.0271(11) Uani 1 1 d .
N10 N -0.2977(9) 1.1507(8) -0.2346(4) 0.0219(12) Uani 1 1 d .
O3 O -0.4277(9) 1.2156(10) -0.2894(5) 0.0432(16) 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'
O O 0.0106 0.0060 '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
N3 C2 N1 127.0(7) . .
C5 C4 N9 107.0(6) . .
C5 C4 N3 126.9(6) . .
N9 C4 N3 126.0(6) . .
C4 C5 N7 109.9(6) . .
C4 C5 C6 120.6(6) . .
N7 C5 C6 129.4(6) . .
N6 C6 N1 124.0(6) . .
N6 C6 C5 124.8(6) . .
N1 C6 C5 111.2(6) . .
N7 C8 N9 113.0(6) . .
N9 C10 C11 112.6(6) . .
C12 C11 C16 119.6(7) . .
C12 C11 C10 121.4(6) . .
C16 C11 C10 119.0(6) . .
C11 C12 C13 120.4(7) . .
C12 C13 C14 120.3(7) . .
C13 C14 C15 118.6(7) . .
C16 C15 C14 121.2(7) . .
C15 C16 C11 119.9(7) . .
C2 N1 C6 123.6(6) . .
C2 N3 C4 110.6(6) . .
C6 N6 O6 110.4(5) . .
C6 N6 Ag1 124.2(4) . .
O6 N6 Ag1 121.8(4) . .
C8 N7 C5 103.7(6) . .
C8 N7 Ag1 115.8(4) . 2_575
C5 N7 Ag1 129.4(4) . 2_575
C8 N9 C4 106.4(6) . .
C8 N9 C10 126.7(6) . .
C4 N9 C10 126.4(6) . .
C17 O6 N6 108.5(5) . .
N6 Ag1 N7 126.9(2) . 2_575
N6 Ag1 O1 116.80(18) . .
N7 Ag1 O1 87.63(19) 2_575 .
N6 Ag1 O2 149.5(2) . .
N7 Ag1 O2 82.8(2) 2_575 .
O1 Ag1 O2 50.58(16) . .
N6 Ag1 Ag1 92.29(15) . 2_575
N7 Ag1 Ag1 73.86(15) 2_575 2_575
O1 Ag1 Ag1 150.91(12) . 2_575
O2 Ag1 Ag1 103.86(12) . 2_575
N10 O1 Ag1 96.1(4) . .
N10 O2 Ag1 94.4(4) . .
O3 N10 O1 121.2(7) . .
O3 N10 O2 120.0(7) . .
O1 N10 O2 118.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N3 1.302(9) .
C2 N1 1.358(9) .
C4 C5 1.353(9) .
C4 N9 1.371(9) .
C4 N3 1.387(9) .
C5 N7 1.402(9) .
C5 C6 1.421(9) .
C6 N6 1.316(8) .
C6 N1 1.390(8) .
C8 N7 1.329(8) .
C8 N9 1.348(9) .
C10 N9 1.462(8) .
C10 C11 1.519(10) .
C11 C12 1.382(10) .
C11 C16 1.394(10) .
C12 C13 1.385(11) .
C13 C14 1.391(11) .
C14 C15 1.395(12) .
C15 C16 1.370(11) .
C17 O6 1.416(8) .
N6 O6 1.420(7) .
N6 Ag1 2.216(6) .
N7 Ag1 2.295(6) 2_575
Ag1 N7 2.295(6) 2_575
Ag1 O1 2.527(6) .
Ag1 O2 2.546(6) .
Ag1 Ag1 2.9185(12) 2_575
O1 N10 1.245(8) .
O2 N10 1.273(8) .
N10 O3 1.240(8) .
