#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502480.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_4502480
loop_
_publ_author_name
'Kundu, Nabanita'
'Audhya, Anandalok'
'Abtab, Sk Md Towsif'
'Ghosh, Sanjib'
'Tiekink, Edward R. T.'
'Chaudhury, Muktimoy'
_publ_section_title
;
 Anion-Controlled Assembly of Silver(I) Complexes of Multiring
 Heterocyclic Ligands: A Structural and Photophysical Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1269
_journal_paper_doi               10.1021/cg901288h
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C12 H11 Ag N3 O, N O3 '
_chemical_formula_sum            'C12 H11 Ag N4 O4'
_chemical_formula_weight         383.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0934(12)
_cell_length_b                   12.9305(9)
_cell_length_c                   10.9566(8)
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.7
_cell_volume                     2563.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'ω 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  0.041
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8692
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.30
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details nd
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                1849
_reflns_number_total             2194
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg901288h_si_001.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_Hall     'A 2 -2ac  '
_cod_original_sg_symbol_H-M      'A b a 2  '
_cod_database_code               4502480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, 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
Ag Ag 0.625168(16) 0.08848(2) 0.12915(9) 0.03607(11) Uani 1 1 d .
O1 O 0.47284(16) 0.1256(3) 0.7066(3) 0.0365(8) Uani 1 1 d .
O2 O 0.36442(14) 0.1787(2) 0.6524(3) 0.0339(8) Uani 1 1 d .
O3 O 0.38152(19) 0.1186(3) 0.8339(4) 0.0493(10) Uani 1 1 d .
O4 O 0.5755(2) 0.0820(3) -0.0916(3) 0.0410(8) Uani 1 1 d D
H1W H 0.5473 0.1205 -0.1321 0.061 Uiso 1 1 d D
H2W H 0.5751 0.0213 -0.1188 0.061 Uiso 1 1 d D
N1 N 0.7608(2) 0.0994(3) 0.5572(4) 0.0284(8) Uani 1 1 d .
N2 N 0.54295(17) 0.1255(3) 0.2655(3) 0.0228(7) Uani 1 1 d .
N3 N 0.48445(17) 0.1359(3) 0.4448(3) 0.0240(7) Uani 1 1 d .
H3 H 0.4777 0.1393 0.5233 0.029 Uiso 1 1 calc R
N4 N 0.40531(19) 0.1414(3) 0.7319(3) 0.0271(8) Uani 1 1 d .
C1 C 0.6986(2) 0.0717(3) 0.6149(5) 0.0284(10) Uani 1 1 d .
H1 H 0.7028 0.0435 0.6936 0.034 Uiso 1 1 calc R
C2 C 0.6293(2) 0.0820(3) 0.5662(4) 0.0281(10) Uani 1 1 d .
H2 H 0.5874 0.0619 0.6109 0.034 Uiso 1 1 calc R
C3 C 0.6220(2) 0.1228(3) 0.4493(4) 0.0218(8) Uani 1 1 d .
C4 C 0.6860(2) 0.1560(3) 0.3902(4) 0.0251(9) Uani 1 1 d .
H4 H 0.6833 0.1878 0.3132 0.030 Uiso 1 1 calc R
C5 C 0.7530(2) 0.1414(3) 0.4460(4) 0.0289(10) Uani 1 1 d .
H5 H 0.7959 0.1621 0.4041 0.035 Uiso 1 1 calc R
C6 C 0.5503(2) 0.1286(3) 0.3859(4) 0.0224(8) Uani 1 1 d .
C7 C 0.46704(19) 0.1317(3) 0.2455(4) 0.0224(8) Uani 1 1 d .
C8 C 0.4302(2) 0.1369(3) 0.3559(4) 0.0233(9) Uani 1 1 d .
C9 C 0.3529(2) 0.1404(3) 0.3625(5) 0.0281(10) Uani 1 1 d .
H9 H 0.3277 0.1435 0.4374 0.034 Uiso 1 1 calc R
C10 C 0.3157(2) 0.1391(3) 0.2518(5) 0.0315(10) Uani 1 1 d .
H10 H 0.2637 0.1414 0.2522 0.038 Uiso 1 1 calc R
C11 C 0.3524(2) 0.1344(3) 0.1398(6) 0.0302(9) Uani 1 1 d .
H11 H 0.3249 0.1340 0.0670 0.036 Uiso 1 1 calc R
C12 C 0.42902(19) 0.1304(3) 0.1347(5) 0.0262(8) Uani 1 1 d .
H12 H 0.4542 0.1270 0.0598 0.031 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'
N N 0.0061 0.0033 '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'
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
N2 Ag N1 150.85(14) . 7_644
N2 Ag O4 114.54(12) . .
N1 Ag O4 89.59(14) 7_644 .
Ag O4 H1W 133.4 . .
Ag O4 H2W 111.4 . .
H1W O4 H2W 111.2 . .
C1 N1 C5 116.7(4) . .
C1 N1 Ag 126.7(3) . 7_645
C5 N1 Ag 116.5(3) . 7_645
C6 N2 C7 104.7(3) . .
C6 N2 Ag 128.7(3) . .
C7 N2 Ag 125.6(3) . .
C6 N3 C8 106.8(3) . .
C6 N3 H3 126.6 . .
C8 N3 H3 126.6 . .
O3 N4 O2 121.4(3) . .
O3 N4 O1 119.7(4) . .
O2 N4 O1 118.9(4) . .
N1 C1 C2 124.0(5) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 118.9(4) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 117.7(4) . .
C2 C3 C6 122.5(4) . .
C4 C3 C6 119.8(4) . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 123.6(4) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 N3 112.7(4) . .
N2 C6 C3 123.8(4) . .
N3 C6 C3 123.5(4) . .
C8 C7 N2 109.9(3) . .
C8 C7 C12 121.6(3) . .
N2 C7 C12 128.5(4) . .
N3 C8 C7 105.8(3) . .
N3 C8 C9 132.3(4) . .
C7 C8 C9 121.8(4) . .
C10 C9 C8 116.1(4) . .
C10 C9 H9 122.0 . .
C8 C9 H9 122.0 . .
C9 C10 C11 122.5(4) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C10 120.8(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 117.2(5) . .
C11 C12 H12 121.4 . .
C7 C12 H12 121.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.162(3) .
Ag N1 2.214(4) 7_644
Ag O4 2.582(4) .
O1 N4 1.270(4) .
O2 N4 1.241(5) .
O3 N4 1.234(5) .
O4 H1W 0.8400 .
O4 H2W 0.8400 .
N1 C1 1.338(6) .
N1 C5 1.342(6) .
N1 Ag 2.214(4) 7_645
N2 C6 1.326(6) .
N2 C7 1.393(5) .
N3 C6 1.358(5) .
N3 C8 1.383(5) .
N3 H3 0.8700 .
C1 C2 1.369(6) .
C1 H1 0.9400 .
C2 C3 1.391(6) .
C2 H2 0.9400 .
C3 C4 1.395(5) .
C3 C6 1.474(5) .
C4 C5 1.370(6) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C7 C8 1.384(6) .
C7 C12 1.395(7) .
C8 C9 1.401(5) .
C9 C10 1.387(6) .
C9 H9 0.9400 .
C10 C11 1.397(7) .
C10 H10 0.9400 .
C11 C12 1.389(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
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
N1 Ag N2 C6 -40.9(5) 7_644
O4 Ag N2 C6 175.7(3) .
N1 Ag N2 C7 152.4(3) 7_644
O4 Ag N2 C7 9.1(3) .
C5 N1 C1 C2 1.4(6) .
Ag N1 C1 C2 178.8(3) 7_645
N1 C1 C2 C3 0.6(6) .
C1 C2 C3 C4 -3.2(6) .
C1 C2 C3 C6 174.8(4) .
C2 C3 C4 C5 3.9(6) .
C6 C3 C4 C5 -174.2(4) .
C1 N1 C5 C4 -0.6(6) .
Ag N1 C5 C4 -178.3(3) 7_645
C3 C4 C5 N1 -2.0(7) .
C7 N2 C6 N3 0.3(5) .
Ag N2 C6 N3 -168.5(3) .
C7 N2 C6 C3 179.1(4) .
Ag N2 C6 C3 10.4(6) .
C8 N3 C6 N2 0.4(5) .
C8 N3 C6 C3 -178.5(4) .
C2 C3 C6 N2 -151.3(4) .
C4 C3 C6 N2 26.6(6) .
C2 C3 C6 N3 27.5(6) .
C4 C3 C6 N3 -154.6(4) .
C6 N2 C7 C8 -0.8(5) .
Ag N2 C7 C8 168.4(3) .
C6 N2 C7 C12 -179.2(4) .
Ag N2 C7 C12 -10.0(6) .
C6 N3 C8 C7 -0.9(5) .
C6 N3 C8 C9 178.0(4) .
N2 C7 C8 N3 1.1(5) .
C12 C7 C8 N3 179.6(4) .
N2 C7 C8 C9 -178.0(4) .
C12 C7 C8 C9 0.5(7) .
N3 C8 C9 C10 -179.2(4) .
C7 C8 C9 C10 -0.5(6) .
C8 C9 C10 C11 0.0(7) .
C9 C10 C11 C12 0.3(6) .
C10 C11 C12 C7 -0.3(6) .
C8 C7 C12 C11 -0.1(6) .
N2 C7 C12 C11 178.1(4) .
