#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502481.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_4502481
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         'C14 H9 Ag F3 N3 O2'
_chemical_formula_sum            'C14 H9 Ag F3 N3 O2'
_chemical_formula_weight         416.11
_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
_cell_angle_beta                 119.614(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.362(4)
_cell_length_b                   10.759(2)
_cell_length_c                   14.713(3)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.4
_cell_volume                     2802.2(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6753
_diffrn_reflns_theta_full        23.2
_diffrn_reflns_theta_max         23.2
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.029
_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)+(0.04P)²+2.1289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                1680
_reflns_number_total             2004
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg901288h_si_001.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502481
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
Ag Ag 0.712504(17) 0.61103(2) 1.05125(2) 0.03575(14) Uani 1 1 d .
F1 F 0.55752(19) 0.8785(3) 1.0087(3) 0.0965(13) Uani 1 1 d .
F2 F 0.5169(2) 0.7861(4) 0.8658(4) 0.1388(19) Uani 1 1 d .
F3 F 0.50267(17) 0.9774(3) 0.8702(3) 0.0866(11) Uani 1 1 d .
O1 O 0.67225(17) 0.8191(3) 0.9617(3) 0.0527(8) Uani 1 1 d .
O2 O 0.63477(16) 1.0026(2) 0.8838(2) 0.0414(7) Uani 1 1 d .
N1 N 0.73778(18) 0.1908(3) 1.2861(2) 0.0325(8) Uani 1 1 d .
N2 N 0.65718(17) 0.4490(3) 0.9524(2) 0.0299(7) Uani 1 1 d .
N3 N 0.62164(17) 0.2571(3) 0.8912(2) 0.0305(8) Uani 1 1 d .
H3 H 0.6144 0.1774 0.8909 0.037 Uiso 1 1 calc R
C1 C 0.6779(2) 0.1399(4) 1.2032(3) 0.0389(10) Uani 1 1 d .
H1 H 0.6538 0.0723 1.2150 0.047 Uiso 1 1 calc R
C2 C 0.6497(2) 0.1808(4) 1.1017(3) 0.0380(10) Uani 1 1 d .
H2 H 0.6082 0.1410 1.0461 0.046 Uiso 1 1 calc R
C3 C 0.6842(2) 0.2826(3) 1.0834(3) 0.0275(8) Uani 1 1 d .
C4 C 0.7443(2) 0.3365(4) 1.1680(3) 0.0361(10) Uani 1 1 d .
H4 H 0.7689 0.4054 1.1590 0.043 Uiso 1 1 calc R
C5 C 0.7685(2) 0.2884(4) 1.2669(3) 0.0391(10) Uani 1 1 d .
H5 H 0.8093 0.3276 1.3240 0.047 Uiso 1 1 calc R
C6 C 0.6553(2) 0.3317(3) 0.9771(3) 0.0274(8) Uani 1 1 d .
C8 C 0.6011(2) 0.3318(3) 0.8048(3) 0.0286(9) Uani 1 1 d .
C9 C 0.5661(2) 0.3038(4) 0.6984(3) 0.0363(10) Uani 1 1 d .
H9 H 0.5510 0.2226 0.6730 0.044 Uiso 1 1 calc R
C10 C 0.5553(2) 0.4023(4) 0.6333(3) 0.0404(10) Uani 1 1 d .
H10 H 0.5332 0.3877 0.5611 0.048 Uiso 1 1 calc R
C11 C 0.5758(2) 0.5229(4) 0.6704(3) 0.0430(11) Uani 1 1 d .
H11 H 0.5664 0.5876 0.6226 0.052 Uiso 1 1 calc R
C12 C 0.6098(2) 0.5502(4) 0.7758(3) 0.0383(10) Uani 1 1 d .
H12 H 0.6232 0.6319 0.8007 0.046 Uiso 1 1 calc R
C7 C 0.6231(2) 0.4502(3) 0.8436(3) 0.0279(8) Uani 1 1 d .
C13 C 0.6267(2) 0.9045(3) 0.9208(3) 0.0302(9) Uani 1 1 d .
C14 C 0.5506(3) 0.8847(4) 0.9146(4) 0.0417(11) 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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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 145.12(11) . 4_657
N2 Ag O1 115.58(11) . .
N1 Ag O1 94.36(11) 4_657 .
N2 Ag O1 111.93(11) . 7_667
N1 Ag O1 91.14(11) 4_657 7_667
O1 Ag O1 76.91(10) . 7_667
C13 O1 Ag 153.0(3) . .
C13 O1 Ag 103.9(2) . 7_667
Ag O1 Ag 103.09(10) . 7_667
C5 N1 C1 116.3(3) . .
C5 N1 Ag 121.1(3) . 4_647
C1 N1 Ag 122.5(3) . 4_647
C6 N2 C7 105.0(3) . .
C6 N2 Ag 130.8(2) . .
C7 N2 Ag 123.7(2) . .
C6 N3 C8 107.2(3) . .
C6 N3 H3 126.4 . .
C8 N3 H3 126.4 . .
N1 C1 C2 124.0(4) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 118.5(4) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 117.7(4) . .
C4 C3 C6 121.5(3) . .
C2 C3 C6 120.8(3) . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 124.1(4) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 N3 112.2(3) . .
N2 C6 C3 125.9(3) . .
N3 C6 C3 121.9(3) . .
C7 C8 N3 105.5(3) . .
C7 C8 C9 123.1(3) . .
N3 C8 C9 131.4(3) . .
C10 C9 C8 115.7(4) . .
C10 C9 H9 122.1 . .
C8 C9 H9 122.1 . .
C9 C10 C11 122.3(4) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C12 C11 C10 121.7(4) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C7 116.7(4) . .
C11 C12 H12 121.6 . .
C7 C12 H12 121.6 . .
C8 C7 N2 110.0(3) . .
C8 C7 C12 120.5(3) . .
N2 C7 C12 129.5(3) . .
O1 C13 O2 128.5(4) . .
O1 C13 C14 115.0(3) . .
O2 C13 C14 116.5(3) . .
F2 C14 F3 106.9(4) . .
F2 C14 F1 107.3(4) . .
F3 C14 F1 103.2(4) . .
F2 C14 C13 113.5(4) . .
F3 C14 C13 113.9(3) . .
F1 C14 C13 111.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.192(3) .
Ag N1 2.257(3) 4_657
Ag O1 2.520(3) .
Ag O1 2.559(3) 7_667
F1 C14 1.322(5) .
F2 C14 1.275(5) .
F3 C14 1.320(5) .
O1 C13 1.231(4) .
O1 Ag 2.559(3) 7_667
O2 C13 1.234(4) .
N1 C5 1.322(5) .
N1 C1 1.343(5) .
N1 Ag 2.257(3) 4_647
N2 C6 1.319(5) .
N2 C7 1.395(4) .
N3 C6 1.361(5) .
N3 C8 1.383(5) .
N3 H3 0.8700 .
C1 C2 1.381(5) .
C1 H1 0.9400 .
C2 C3 1.397(5) .
C2 H2 0.9400 .
C3 C4 1.371(5) .
C3 C6 1.471(5) .
C4 C5 1.385(5) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C8 C7 1.377(5) .
C8 C9 1.394(5) .
C9 C10 1.371(5) .
C9 H9 0.9400 .
C10 C11 1.390(6) .
C10 H10 0.9400 .
C11 C12 1.381(6) .
C11 H11 0.9400 .
C12 C7 1.400(5) .
C12 H12 0.9400 .
C13 C14 1.524(6) .
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
N2 Ag O1 C13 71.3(6) . .
N1 Ag O1 C13 -90.3(6) 4_657 .
O1 Ag O1 C13 179.6(7) 7_667 .
N2 Ag O1 Ag -108.29(13) . 7_667
N1 Ag O1 Ag 90.16(12) 4_657 7_667
O1 Ag O1 Ag 0.0 7_667 7_667
N1 Ag N2 C6 -20.5(4) 4_657 .
O1 Ag N2 C6 -167.0(3) . .
O1 Ag N2 C6 107.4(3) 7_667 .
N1 Ag N2 C7 168.3(2) 4_657 .
O1 Ag N2 C7 21.7(3) . .
O1 Ag N2 C7 -63.8(3) 7_667 .
C5 N1 C1 C2 2.3(6) . .
Ag N1 C1 C2 -175.0(3) 4_647 .
N1 C1 C2 C3 -1.2(6) . .
C1 C2 C3 C4 -0.2(6) . .
C1 C2 C3 C6 -178.6(4) . .
C2 C3 C4 C5 0.3(6) . .
C6 C3 C4 C5 178.7(4) . .
C1 N1 C5 C4 -2.2(6) . .
Ag N1 C5 C4 175.1(3) 4_647 .
C3 C4 C5 N1 1.0(6) . .
C7 N2 C6 N3 -0.5(4) . .
Ag N2 C6 N3 -172.9(2) . .
C7 N2 C6 C3 -179.5(3) . .
Ag N2 C6 C3 8.0(5) . .
C8 N3 C6 N2 0.7(4) . .
C8 N3 C6 C3 179.8(3) . .
C4 C3 C6 N2 -30.5(6) . .
C2 C3 C6 N2 147.8(4) . .
C4 C3 C6 N3 150.5(4) . .
C2 C3 C6 N3 -31.1(5) . .
C6 N3 C8 C7 -0.6(4) . .
C6 N3 C8 C9 178.9(4) . .
C7 C8 C9 C10 0.6(6) . .
N3 C8 C9 C10 -178.9(4) . .
C8 C9 C10 C11 -1.7(6) . .
C9 C10 C11 C12 1.2(7) . .
C10 C11 C12 C7 0.6(6) . .
N3 C8 C7 N2 0.4(4) . .
C9 C8 C7 N2 -179.2(3) . .
N3 C8 C7 C12 -179.3(3) . .
C9 C8 C7 C12 1.0(6) . .
C6 N2 C7 C8 0.0(4) . .
Ag N2 C7 C8 173.2(2) . .
C6 N2 C7 C12 179.7(4) . .
Ag N2 C7 C12 -7.2(6) . .
C11 C12 C7 C8 -1.6(6) . .
C11 C12 C7 N2 178.7(4) . .
Ag O1 C13 O2 179.0(4) . .
Ag O1 C13 O2 -1.4(5) 7_667 .
Ag O1 C13 C14 -1.5(8) . .
Ag O1 C13 C14 178.1(3) 7_667 .
O1 C13 C14 F2 -57.3(6) . .
O2 C13 C14 F2 122.2(5) . .
O1 C13 C14 F3 -179.9(4) . .
O2 C13 C14 F3 -0.3(5) . .
O1 C13 C14 F1 63.9(5) . .
O2 C13 C14 F1 -116.6(4) . .
