#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339571.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_4339571
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 H7 Ag Cl N5 O4'
_chemical_formula_sum            'C8.5 H7 Ag Cl N5 O4'
_chemical_formula_weight         386.51
_chemical_name_common            '6-chloro 9-allyl purine silver nitrate'
_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                   24.7086(19)
_cell_length_b                   26.937(2)
_cell_length_c                   7.2010(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     4792.8(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'CCD area Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7731
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7855
_exptl_absorpt_correction_T_min  0.7284
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0361
_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+229.1535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2656
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701465d-file001.cif
_cod_data_source_block           SV_3
_cod_original_formula_sum        'C8.50 H7 Ag Cl N5 O4'
_cod_database_code               4339571
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
Ag1 Ag 0.05469(2) 0.17326(2) 0.70467(10) 0.01969(14) Uani 1 1 d .
Cl1 Cl 0.18214(8) 0.14674(7) 0.8801(3) 0.0222(4) Uani 1 1 d .
O1 O 0.2269(2) 0.1524(2) 0.4167(8) 0.0268(14) Uani 1 1 d .
O2 O 0.2937(3) 0.1368(3) 0.2361(13) 0.055(2) Uani 1 1 d .
O3 O 0.2279(4) 0.0861(3) 0.2503(11) 0.050(2) Uani 1 1 d .
N1 N 0.2225(3) 0.0612(3) 0.7764(10) 0.0195(14) Uani 1 1 d .
N3 N 0.1851(3) 0.0044(3) 0.5508(10) 0.0188(14) Uani 1 1 d .
N5 N 0.2494(3) 0.1258(3) 0.2997(11) 0.0293(17) Uani 1 1 d .
N7 N 0.0953(3) 0.1081(2) 0.5724(9) 0.0169(13) Uani 1 1 d .
N9 N 0.1033(3) 0.0372(2) 0.4067(9) 0.0178(14) Uani 1 1 d .
C2 C 0.2220(3) 0.0188(3) 0.6777(12) 0.0182(16) Uani 1 1 d .
H2 H 0.2503 -0.0032 0.6998 0.022 Uiso 1 1 calc R
C4 C 0.1458(3) 0.0380(3) 0.5282(12) 0.0186(16) Uani 1 1 d .
C5 C 0.1406(3) 0.0824(3) 0.6295(11) 0.0167(15) Uani 1 1 d .
C6 C 0.1810(3) 0.0931(3) 0.7544(12) 0.0170(16) Uani 1 1 d .
C8 C 0.0749(3) 0.0806(3) 0.4413(16) 0.0209(16) Uani 1 1 d .
H8 H 0.0439 0.0894 0.3760 0.025 Uiso 1 1 calc R
C10 C 0.0900(3) 0.0013(3) 0.2619(12) 0.0241(18) Uani 1 1 d .
H10A H 0.0554 0.0101 0.2075 0.029 Uiso 1 1 calc R
H10B H 0.0862 -0.0313 0.3179 0.029 Uiso 1 1 calc R
C11 C 0.1315(4) -0.0015(3) 0.1112(12) 0.0229(18) Uani 1 1 d .
H11 H 0.1505 0.0272 0.0806 0.027 Uiso 1 1 calc R
C12 C 0.1423(4) -0.0424(4) 0.0200(12) 0.0261(19) Uani 1 1 d .
H12A H 0.1237 -0.0715 0.0482 0.031 Uiso 1 1 calc R
H12B H 0.1684 -0.0424 -0.0728 0.031 Uiso 1 1 calc R
04 O 0.0296(7) 0.0198(7) 0.737(3) 0.158(7) Uani 1 1 d .
C13 C 0.0000 0.0000 0.844(3) 0.071(7) Uani 1 2 d S
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 N3 145.4(3) . 3
N7 Ag1 N1 106.5(2) . 12_454
N3 Ag1 N1 95.0(2) 3 12_454
C2 N1 C6 118.1(7) . .
C2 N1 Ag1 115.6(5) . 4
C6 N1 Ag1 126.0(6) . 4
C4 N3 C2 112.2(7) . .
C4 N3 Ag1 133.1(6) . 7_544
C2 N3 Ag1 113.8(5) . 7_544
O2 N5 O1 121.1(9) . .
O2 N5 O3 119.0(9) . .
O1 N5 O3 119.9(9) . .
C8 N7 C5 104.1(6) . .
C8 N7 Ag1 125.7(5) . .
C5 N7 Ag1 129.2(5) . .
C4 N9 C8 105.1(7) . .
C4 N9 C10 129.8(7) . .
C8 N9 C10 125.1(7) . .
N1 C2 N3 127.6(7) . .
N1 C2 H2 116.2 . .
N3 C2 H2 116.2 . .
N3 C4 N9 128.7(8) . .
N3 C4 C5 125.3(8) . .
N9 C4 C5 105.9(6) . .
C6 C5 N7 132.9(7) . .
C6 C5 C4 116.8(7) . .
N7 C5 C4 110.3(7) . .
N1 C6 C5 119.9(7) . .
N1 C6 Cl1 117.6(6) . .
C5 C6 Cl1 122.4(6) . .
N7 C8 N9 114.6(7) . .
N7 C8 H8 122.7 . .
N9 C8 H8 122.7 . .
N9 C10 C11 113.4(7) . .
N9 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
N9 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 123.0(8) . .
C12 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C11 C12 H12A 120.0 . .
C11 C12 H12B 120.0 . .
H12A C12 H12B 120.0 . .
C13 04 04 40.4(14) . 2
04 C13 04 99(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N7 2.234(7) .
Ag1 N3 2.306(7) 3
Ag1 N1 2.438(7) 12_454
Cl1 C6 1.706(8) .
O1 N5 1.240(10) .
O2 N5 1.221(11) .
O3 N5 1.246(11) .
N1 C2 1.346(11) .
N1 C6 1.347(10) .
N1 Ag1 2.438(7) 4
N3 C4 1.338(10) .
N3 C2 1.347(11) .
N3 Ag1 2.306(7) 7_544
N7 C8 1.302(12) .
N7 C5 1.378(10) .
N9 C4 1.367(10) .
N9 C8 1.385(10) .
N9 C10 1.460(10) .
C2 H2 0.9300 .
C4 C5 1.409(11) .
C5 C6 1.373(11) .
C8 H8 0.9300 .
C10 C11 1.495(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.311(12) .
C11 H11 0.9300 .
C12 H12A 0.9300 .
C12 H12B 0.9300 .
04 C13 1.19(2) .
04 04 1.81(4) 2
C13 04 1.19(2) 2
