#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324921.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_4324921
loop_
_publ_author_name
'Rajneesh Kumar Prajapati'
'Sandeep Verma'
_publ_section_title
;
 Adenine Coordination around a Cu6I6 Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3180
_journal_page_last               3182
_journal_paper_doi               10.1021/ic200188a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C8 H8 Ag N6 S, Cl O4'
_chemical_formula_sum            'C8 H8 Ag Cl N6 O4 S'
_chemical_formula_weight         427.58
_chemical_name_common            9-(2-thiocyanatoethyl)adenine_AgClO4
_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                90.000
_cell_angle_beta                 92.867(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   13.621(5)
_cell_length_b                   11.980(3)
_cell_length_c                   16.180(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.27
_cell_volume                     2636.9(15)
_computing_cell_refinement       'SAINT 6.45 ( 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    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7114
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0389
_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)+(0.0727P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2299
_reflns_number_total             2584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200188a_si_002_3.cif
_cod_data_source_block           Complex-3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4324921
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 0.67888(2) 0.01501(3) 0.814049(18) 0.02094(17) Uani 1 1 d .
Cl1 Cl 0.70923(8) -0.01415(8) 0.53714(6) 0.0198(3) Uani 1 1 d .
S3 S 0.90389(8) 0.23269(9) 0.40782(6) 0.0233(3) Uani 1 1 d .
N9 N 0.9816(2) 0.2314(3) 0.60160(18) 0.0165(7) Uani 1 1 d .
N3 N 0.9295(2) 0.0596(3) 0.66608(19) 0.0174(7) Uani 1 1 d .
N6 N 0.7727(3) 0.2730(3) 0.8151(2) 0.0219(8) Uani 1 1 d .
H6A H 0.7376 0.2443 0.8524 0.026 Uiso 1 1 calc R
H6B H 0.7766 0.3443 0.8102 0.026 Uiso 1 1 calc R
C6 C 0.8213(3) 0.2065(3) 0.7645(2) 0.0164(8) Uani 1 1 d .
N10 N 1.0603(3) 0.3448(4) 0.3335(2) 0.0312(9) Uani 1 1 d .
C9 C 1.0418(3) 0.1843(4) 0.5376(2) 0.0181(8) Uani 1 1 d .
H9A H 1.0853 0.1281 0.5623 0.022 Uiso 1 1 calc R
H9B H 1.0821 0.2429 0.5156 0.022 Uiso 1 1 calc R
C4 C 0.9298(3) 0.1707(3) 0.6567(2) 0.0171(8) Uani 1 1 d .
C5 C 0.8799(3) 0.2487(3) 0.7019(2) 0.0161(8) Uani 1 1 d .
N7 N 0.8988(2) 0.3558(3) 0.6744(2) 0.0187(7) Uani 1 1 d .
N1 N 0.8149(2) 0.0946(3) 0.77225(18) 0.0168(7) Uani 1 1 d .
C2 C 0.8704(3) 0.0284(3) 0.7246(3) 0.0181(8) Uani 1 1 d .
H2 H 0.8663 -0.0480 0.7341 0.022 Uiso 1 1 calc R
C8 C 0.9607(3) 0.3400(3) 0.6142(2) 0.0196(8) Uani 1 1 d .
H8 H 0.9868 0.3979 0.5839 0.023 Uiso 1 1 calc R
C10 C 0.9797(3) 0.1322(3) 0.4675(2) 0.0182(8) Uani 1 1 d .
H10A H 0.9371 0.0763 0.4903 0.022 Uiso 1 1 calc R
H10B H 1.0226 0.0945 0.4305 0.022 Uiso 1 1 calc R
C11 C 0.9973(3) 0.3003(4) 0.3636(2) 0.0243(9) Uani 1 1 d .
O1 O 0.7539(2) 0.0844(3) 0.5056(2) 0.0377(8) Uani 1 1 d .
O2 O 0.6813(3) 0.0039(2) 0.6210(2) 0.0294(8) Uani 1 1 d .
O3 O 0.6228(3) -0.0408(3) 0.4870(2) 0.0398(9) Uani 1 1 d .
O4 O 0.7776(3) -0.1056(3) 0.5367(2) 0.0459(10) 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'
S S 0.1246 0.1234 '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 N1 144.40(12) 4_646 .
N7 Ag1 N10 105.72(14) 4_646 8_456
N1 Ag1 N10 108.79(14) . 8_456
O3 Cl1 O1 109.5(2) . .
O3 Cl1 O4 110.0(2) . .
O1 Cl1 O4 109.8(2) . .
O3 Cl1 O2 108.6(2) . .
O1 Cl1 O2 110.3(2) . .
O4 Cl1 O2 108.7(2) . .
C11 S3 C10 97.0(2) . .
C8 N9 C4 107.1(3) . .
C8 N9 C9 127.4(3) . .
C4 N9 C9 125.4(3) . .
C2 N3 C4 111.5(3) . .
N6 C6 N1 119.8(3) . .
N6 C6 C5 122.6(4) . .
N1 C6 C5 117.5(3) . .
C11 N10 Ag1 157.5(4) . 8
N9 C9 C10 112.1(3) . .
N3 C4 N9 127.1(3) . .
N3 C4 C5 127.3(4) . .
N9 C4 C5 105.5(3) . .
C4 C5 N7 110.5(3) . .
C4 C5 C6 116.6(4) . .
N7 C5 C6 132.9(4) . .
C8 N7 C5 103.8(3) . .
C8 N7 Ag1 120.7(3) . 4_656
C5 N7 Ag1 132.8(3) . 4_656
C6 N1 C2 119.1(3) . .
C6 N1 Ag1 120.9(2) . .
C2 N1 Ag1 114.7(3) . .
N3 C2 N1 127.8(4) . .
N7 C8 N9 113.1(3) . .
C9 C10 S3 113.8(3) . .
N10 C11 S3 179.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N7 2.194(3) 4_646
Ag1 N1 2.219(3) .
Ag1 N10 2.363(4) 8_456
Cl1 O3 1.432(4) .
Cl1 O1 1.434(3) .
Cl1 O4 1.438(3) .
Cl1 O2 1.444(3) .
S3 C11 1.697(5) .
S3 C10 1.830(4) .
N9 C8 1.349(5) .
N9 C4 1.373(5) .
N9 C9 1.465(5) .
N3 C2 1.327(5) .
N3 C4 1.340(5) .
N6 C6 1.340(5) .
C6 N1 1.350(5) .
C6 C5 1.413(5) .
N10 C11 1.139(6) .
N10 Ag1 2.363(4) 8
C9 C10 1.515(6) .
C4 C5 1.385(5) .
C5 N7 1.387(5) .
N7 C8 1.334(5) .
N7 Ag1 2.194(3) 4_656
N1 C2 1.361(5) .
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
C8 N9 C9 C10 -103.1(4) . .
C4 N9 C9 C10 71.8(5) . .
C2 N3 C4 N9 -179.4(4) . .
C2 N3 C4 C5 2.4(6) . .
C8 N9 C4 N3 -179.4(4) . .
C9 N9 C4 N3 4.8(6) . .
C8 N9 C4 C5 -0.9(4) . .
C9 N9 C4 C5 -176.7(3) . .
N3 C4 C5 N7 179.6(4) . .
N9 C4 C5 N7 1.1(4) . .
N3 C4 C5 C6 -0.7(6) . .
N9 C4 C5 C6 -179.2(3) . .
N6 C6 C5 C4 177.0(3) . .
N1 C6 C5 C4 -3.2(5) . .
N6 C6 C5 N7 -3.4(7) . .
N1 C6 C5 N7 176.5(4) . .
C4 C5 N7 C8 -0.9(4) . .
C6 C5 N7 C8 179.5(4) . .
C4 C5 N7 Ag1 159.7(3) . 4_656
C6 C5 N7 Ag1 -20.0(6) . 4_656
N6 C6 N1 C2 -175.2(4) . .
C5 C6 N1 C2 4.9(5) . .
N6 C6 N1 Ag1 32.0(5) . .
C5 C6 N1 Ag1 -147.9(3) . .
N7 Ag1 N1 C6 167.4(3) 4_646 .
N10 Ag1 N1 C6 2.2(3) 8_456 .
N7 Ag1 N1 C2 13.4(4) 4_646 .
N10 Ag1 N1 C2 -151.8(3) 8_456 .
C4 N3 C2 N1 -0.4(6) . .
C6 N1 C2 N3 -3.3(6) . .
Ag1 N1 C2 N3 151.1(4) . .
C5 N7 C8 N9 0.3(4) . .
Ag1 N7 C8 N9 -163.2(3) 4_656 .
C4 N9 C8 N7 0.4(5) . .
C9 N9 C8 N7 176.1(3) . .
N9 C9 C10 S3 65.4(4) . .
C11 S3 C10 C9 68.5(3) . .
Ag1 N10 C11 S3 -162(40) 8 .
C10 S3 C11 N10 63(41) . .
