#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339573.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_4339573
loop_
_publ_author_name
'Purohit, Chandra Shekhar'
'Mishra, Ashutosh Kumar'
'Verma, Sandeep'
_publ_section_title
;
 Four-stranded coordination helices containing silver-adenine (purine)
 metallaquartets.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8493
_journal_page_last               8495
_journal_paper_doi               10.1021/ic701465d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C8 H9 Ag Cl N5 O3'
_chemical_formula_sum            'C8 H9 Ag Cl N5 O3'
_chemical_formula_weight         366.52
_chemical_name_common            '9-propyl 6-chloro adenine AgNO3 com-plex'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.093(8)
_cell_length_b                   25.649(8)
_cell_length_c                   7.749(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     4987(3)
_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 3.1 d'
_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 0.996
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8018
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.7290
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0450
_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)+(0.0509P)²+110.6283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2674
_reflns_number_total             2991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701465d-file001.cif
_cod_data_source_block           SV_5
_cod_original_cell_volume        4988(2)
_cod_database_code               4339573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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 0.5282(3) 0.2311(4) 0.1586(14) 0.046(2) Uani 1 1 d .
H2 H 0.4989 0.2522 0.1370 0.056 Uiso 1 1 calc R
C4 C 0.6027(3) 0.2142(3) 0.3055(10) 0.0292(14) Uani 1 1 d .
C5 C 0.6122(3) 0.1707(3) 0.2085(10) 0.0329(15) Uani 1 1 d .
C6 C 0.5746(3) 0.1584(3) 0.0871(11) 0.0348(17) Uani 1 1 d .
C8 C 0.6756(3) 0.1755(3) 0.3907(15) 0.0426(18) Uani 1 1 d .
H8 H 0.7063 0.1686 0.4541 0.051 Uiso 1 1 calc R
C10 C 0.6510(4) 0.2567(4) 0.5589(11) 0.0412(18) Uani 1 1 d .
H10A H 0.6367 0.2899 0.5204 0.049 Uiso 1 1 calc R
H10B H 0.6888 0.2614 0.5797 0.049 Uiso 1 1 calc R
C11 C 0.6243(5) 0.2416(5) 0.7257(13) 0.061(3) Uani 1 1 d .
H11A H 0.5875 0.2320 0.7031 0.073 Uiso 1 1 calc R
H11B H 0.6422 0.2116 0.7748 0.073 Uiso 1 1 calc R
C12 C 0.6257(7) 0.2861(5) 0.8529(17) 0.089(4) Uani 1 1 d .
H12A H 0.6620 0.2942 0.8807 0.133 Uiso 1 1 calc R
H12B H 0.6071 0.2762 0.9560 0.133 Uiso 1 1 calc R
H12C H 0.6089 0.3161 0.8030 0.133 Uiso 1 1 calc R
N1 N 0.5324(3) 0.1887(3) 0.0631(10) 0.0377(15) Uani 1 1 d .
N3 N 0.5619(3) 0.2474(3) 0.2849(10) 0.0403(16) Uani 1 1 d .
N5 N 0.5009(3) 0.1223(4) 0.5312(11) 0.0519(19) Uani 1 1 d .
N7 N 0.6589(3) 0.1454(3) 0.2634(10) 0.0385(16) Uani 1 1 d .
N9 N 0.6437(3) 0.2177(3) 0.4204(8) 0.0352(15) Uani 1 1 d .
O1 O 0.5161(3) 0.1039(5) 0.3971(13) 0.094(3) Uani 1 1 d .
O2 O 0.4673(6) 0.1020(7) 0.623(3) 0.174(8) Uani 1 1 d .
O3 O 0.5207(6) 0.1607(4) 0.593(2) 0.120(5) Uani 1 1 d .
Cl1 Cl 0.57884(10) 0.10292(9) -0.0376(3) 0.0524(6) Uani 1 1 d .
Ag1 Ag 0.70816(2) 0.08404(2) 0.12875(11) 0.04279(19) 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'
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
N1 C2 N3 127.5(8) . .
N1 C2 H2 116.3 . .
N3 C2 H2 116.3 . .
N3 C4 N9 127.7(7) . .
N3 C4 C5 125.9(7) . .
N9 C4 C5 106.3(6) . .
C4 C5 C6 116.4(7) . .
C4 C5 N7 110.9(7) . .
C6 C5 N7 132.6(7) . .
N1 C6 C5 120.9(7) . .
N1 C6 Cl1 116.9(6) . .
C5 C6 Cl1 122.2(6) . .
N7 C8 N9 113.7(7) . .
N7 C8 H8 123.2 . .
N9 C8 H8 123.2 . .
N9 C10 C11 113.1(7) . .
N9 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
N9 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 110.8(9) . .
C12 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C2 N1 C6 117.8(7) . .
C2 N1 Ag1 118.0(5) . 12_454
C6 N1 Ag1 123.9(5) . 12_454
C4 N3 C2 111.4(7) . .
C4 N3 Ag1 135.6(6) . 3_655
C2 N3 Ag1 111.9(5) . 3_655
O3 N5 O1 122.4(12) . .
O3 N5 O2 113.8(13) . .
O1 N5 O2 123.6(12) . .
C8 N7 C5 102.8(6) . .
C8 N7 Ag1 125.3(5) . .
C5 N7 Ag1 129.7(5) . .
C4 N9 C8 106.3(6) . .
C4 N9 C10 127.7(6) . .
C8 N9 C10 125.9(7) . .
N5 O2 Ag1 103.7(9) . 12_455
N7 Ag1 N3 132.3(3) . 7_644
N7 Ag1 N1 108.5(3) . 4
N3 Ag1 N1 96.8(3) 7_644 4
N7 Ag1 O2 87.8(4) . 4_554
N3 Ag1 O2 112.0(6) 7_644 4_554
N1 Ag1 O2 122.5(4) 4 4_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.319(11) .
C2 N3 1.360(11) .
C2 H2 0.9300 .
C4 N3 1.341(9) .
C4 N9 1.364(10) .
C4 C5 1.365(10) .
C5 C6 1.370(11) .
C5 N7 1.404(10) .
C6 N1 1.326(10) .
C6 Cl1 1.725(7) .
C8 N7 1.321(12) .
C8 N9 1.366(10) .
C8 H8 0.9300 .
C10 N9 1.480(10) .
C10 C11 1.507(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.507(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N1 Ag1 2.418(6) 12_454
N3 Ag1 2.393(7) 3_655
N5 O3 1.202(13) .
N5 O1 1.205(12) .
N5 O2 1.217(17) .
N7 Ag1 2.257(6) .
O2 Ag1 2.585(16) 12_455
Ag1 N3 2.393(7) 7_644
Ag1 N1 2.418(6) 4
Ag1 O2 2.585(16) 4_554
