#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200596.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_7200596
loop_
_publ_author_name
'Niu, Cao-Yuan'
'Wu, Ben-Lai'
'Zheng, Xian-Fu'
'Wan, Xin-Sheng'
'Zhang, Hong-Yun'
'Niu, Yun-Yin'
'Meng, Lu-Yan'
_publ_section_title
;
 Counteranion's effects on the structures of supramolecular silver
 coordination compounds of one asymmetric and one biting organic
 ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1373
_journal_paper_doi               10.1039/b818745b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C24 H16 Ag2 As2 F12 N8 S2'
_chemical_formula_weight         1074.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.128(7)
_cell_angle_beta                 77.818(12)
_cell_angle_gamma                80.346(13)
_cell_formula_units_Z            1
_cell_length_a                   8.4118(10)
_cell_length_b                   8.6865(10)
_cell_length_c                   11.089(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.38
_cell_volume                     780.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4192
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.599
_exptl_absorpt_correction_T_max  0.5048
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0309
_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)+(0.0574P)²+0.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2403
_reflns_number_total             2707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818745b.txt
_cod_data_source_block           8
_cod_original_cell_volume        780.37(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.78054(4) -0.05249(4) 0.42334(3) 0.05265(14) Uani 1 1 d . . .
S1 S 0.45096(10) 0.27915(11) 0.18991(8) 0.0402(2) Uani 1 1 d . . .
N1 N 0.8949(4) 0.0654(4) 0.2327(3) 0.0415(7) Uani 1 1 d . . .
N2 N 0.5779(3) 0.1445(4) 0.3646(3) 0.0413(7) Uani 1 1 d . . .
N3 N 0.4132(3) 0.1792(4) 0.4132(3) 0.0420(7) Uani 1 1 d . . .
N4 N 0.0722(3) 0.2265(4) 0.4621(3) 0.0412(7) Uani 1 1 d . . .
C1 C 1.0524(4) 0.0460(5) 0.1758(3) 0.0469(9) Uani 1 1 d . . .
H1 H 1.1286 -0.0265 0.2115 0.056 Uiso 1 1 calc R . .
C2 C 1.1115(5) 0.1248(5) 0.0683(4) 0.0519(10) Uani 1 1 d . . .
H2 H 1.2254 0.1076 0.0313 0.062 Uiso 1 1 calc R . .
C3 C 1.0023(5) 0.2283(5) 0.0159(4) 0.0542(10) Uani 1 1 d . . .
H3 H 1.0392 0.2838 -0.0588 0.065 Uiso 1 1 calc R . .
C4 C 0.8363(5) 0.2518(5) 0.0731(3) 0.0458(9) Uani 1 1 d . . .
H4 H 0.7584 0.3237 0.0386 0.055 Uiso 1 1 calc R . .
C5 C 0.7880(4) 0.1689(4) 0.1799(3) 0.0353(7) Uani 1 1 d . . .
C6 C 0.6168(4) 0.1896(4) 0.2492(3) 0.0352(7) Uani 1 1 d . . .
C7 C 0.3319(4) 0.2502(4) 0.3331(3) 0.0350(7) Uani 1 1 d . . .
C8 C 0.1524(4) 0.3010(4) 0.3640(3) 0.0364(7) Uani 1 1 d . . .
C9 C 0.0726(5) 0.4191(5) 0.2992(4) 0.0477(9) Uani 1 1 d . . .
H9 H 0.1327 0.4686 0.2294 0.057 Uiso 1 1 calc R . .
C10 C -0.0944(5) 0.4652(5) 0.3359(4) 0.0540(10) Uani 1 1 d . . .
H10 H -0.1510 0.5469 0.2922 0.065 Uiso 1 1 calc R . .
C11 C -0.1772(5) 0.3912(5) 0.4363(4) 0.0516(10) Uani 1 1 d . . .
H11 H -0.2926 0.4204 0.4640 0.062 Uiso 1 1 calc R . .
C12 C -0.0899(5) 0.2731(5) 0.4969(4) 0.0501(9) Uani 1 1 d . . .
H12 H -0.1481 0.2222 0.5668 0.060 Uiso 1 1 calc R . .
As1 As 0.49842(4) 0.73752(4) 0.20873(3) 0.03967(14) Uani 1 1 d . . .
F1 F 0.6764(3) 0.7968(3) 0.2264(3) 0.0702(7) Uani 1 1 d . . .
F2 F 0.6122(4) 0.6072(3) 0.1028(2) 0.0775(8) Uani 1 1 d . . .
F3 F 0.3198(3) 0.6779(3) 0.1923(3) 0.0720(7) Uani 1 1 d . . .
F4 F 0.3846(3) 0.8702(3) 0.3132(2) 0.0700(7) Uani 1 1 d . . .
F5 F 0.5140(3) 0.5985(3) 0.3230(2) 0.0730(7) Uani 1 1 d . . .
F6 F 0.4812(4) 0.8749(3) 0.0926(3) 0.0751(8) 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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
N4 Ag1 N2 162.55(10) 2_656 . ?
N4 Ag1 N1 124.48(10) 2_656 . ?
N2 Ag1 N1 71.17(10) . . ?
N4 Ag1 N3 70.63(10) 2_656 2_656 ?
N2 Ag1 N3 95.93(10) . 2_656 ?
N1 Ag1 N3 161.21(10) . 2_656 ?
C6 S1 C7 87.10(16) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Ag1 127.0(3) . . ?
C5 N1 Ag1 115.8(2) . . ?
C6 N2 N3 113.1(3) . . ?
C6 N2 Ag1 112.5(2) . . ?
N3 N2 Ag1 130.3(2) . . ?
C7 N3 N2 112.0(3) . . ?
C7 N3 Ag1 108.6(2) . 2_656 ?
N2 N3 Ag1 133.7(2) . 2_656 ?
C12 N4 C8 117.4(3) . . ?
C12 N4 Ag1 122.8(3) . 2_656 ?
C8 N4 Ag1 119.3(2) . 2_656 ?
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 122.5(3) . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 S1 113.4(2) . . ?
C5 C6 S1 124.3(3) . . ?
N3 C7 C8 122.2(3) . . ?
N3 C7 S1 114.3(2) . . ?
C8 C7 S1 123.5(2) . . ?
N4 C8 C9 122.1(3) . . ?
N4 C8 C7 115.2(3) . . ?
C9 C8 C7 122.7(3) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N4 C12 C11 123.4(4) . . ?
N4 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
F5 As1 F6 178.96(15) . . ?
F5 As1 F2 89.86(14) . . ?
F6 As1 F2 89.57(14) . . ?
F5 As1 F4 90.98(14) . . ?
F6 As1 F4 89.59(14) . . ?
F2 As1 F4 179.15(13) . . ?
F5 As1 F1 90.67(14) . . ?
F6 As1 F1 90.19(15) . . ?
F2 As1 F1 89.38(14) . . ?
F4 As1 F1 90.48(13) . . ?
F5 As1 F3 88.94(14) . . ?
F6 As1 F3 90.19(14) . . ?
F2 As1 F3 90.89(14) . . ?
F4 As1 F3 89.25(13) . . ?
F1 As1 F3 179.53(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.282(3) 2_656 y
Ag1 N2 2.366(3) . y
Ag1 N1 2.371(3) . y
Ag1 N3 2.498(3) 2_656 y
S1 C6 1.714(3) . ?
S1 C7 1.717(3) . ?
N1 C1 1.330(5) . ?
N1 C5 1.357(4) . ?
N2 C6 1.303(4) . ?
N2 N3 1.367(4) . ?
N3 C7 1.294(4) . ?
N3 Ag1 2.498(3) 2_656 ?
N4 C12 1.337(5) . ?
N4 C8 1.341(4) . ?
N4 Ag1 2.282(3) 2_656 ?
C1 C2 1.375(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(5) . ?
C7 C8 1.474(5) . ?
C8 C9 1.375(5) . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
As1 F5 1.700(2) . ?
As1 F6 1.708(2) . ?
As1 F2 1.709(2) . ?
As1 F4 1.711(2) . ?
As1 F1 1.715(2) . ?
As1 F3 1.717(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ag1 N1 C1 -1.7(4) 2_656 . . . ?
N2 Ag1 N1 C1 169.6(3) . . . . ?
N3 Ag1 N1 C1 -142.0(3) 2_656 . . . ?
N4 Ag1 N1 C5 -178.4(2) 2_656 . . . ?
N2 Ag1 N1 C5 -7.1(2) . . . . ?
N3 Ag1 N1 C5 41.3(5) 2_656 . . . ?
N4 Ag1 N2 C6 170.5(3) 2_656 . . . ?
N1 Ag1 N2 C6 15.0(2) . . . . ?
N3 Ag1 N2 C6 -151.0(2) 2_656 . . . ?
N4 Ag1 N2 N3 -34.5(5) 2_656 . . . ?
N1 Ag1 N2 N3 170.1(3) . . . . ?
N3 Ag1 N2 N3 4.1(3) 2_656 . . . ?
C6 N2 N3 C7 -0.2(4) . . . . ?
Ag1 N2 N3 C7 -155.2(3) . . . . ?
C6 N2 N3 Ag1 149.3(3) . . . 2_656 ?
Ag1 N2 N3 Ag1 -5.6(5) . . . 2_656 ?
C5 N1 C1 C2 0.3(6) . . . . ?
Ag1 N1 C1 C2 -176.4(3) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
Ag1 N1 C5 C4 176.9(3) . . . . ?
C1 N1 C5 C6 -177.9(3) . . . . ?
Ag1 N1 C5 C6 -0.9(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 177.8(3) . . . . ?
N3 N2 C6 C5 177.8(3) . . . . ?
Ag1 N2 C6 C5 -22.6(4) . . . . ?
N3 N2 C6 S1 -0.2(4) . . . . ?
Ag1 N2 C6 S1 159.30(16) . . . . ?
N1 C5 C6 N2 16.6(5) . . . . ?
C4 C5 C6 N2 -161.2(4) . . . . ?
N1 C5 C6 S1 -165.6(3) . . . . ?
C4 C5 C6 S1 16.6(5) . . . . ?
C7 S1 C6 N2 0.4(3) . . . . ?
C7 S1 C6 C5 -177.6(3) . . . . ?
N2 N3 C7 C8 -179.4(3) . . . . ?
Ag1 N3 C7 C8 23.4(4) 2_656 . . . ?
N2 N3 C7 S1 0.6(4) . . . . ?
Ag1 N3 C7 S1 -156.65(16) 2_656 . . . ?
C6 S1 C7 N3 -0.6(3) . . . . ?
C6 S1 C7 C8 179.4(3) . . . . ?
C12 N4 C8 C9 -1.0(5) . . . . ?
Ag1 N4 C8 C9 -172.9(3) 2_656 . . . ?
C12 N4 C8 C7 177.3(3) . . . . ?
Ag1 N4 C8 C7 5.5(4) 2_656 . . . ?
N3 C7 C8 N4 -21.3(5) . . . . ?
S1 C7 C8 N4 158.7(3) . . . . ?
N3 C7 C8 C9 157.0(4) . . . . ?
S1 C7 C8 C9 -23.0(5) . . . . ?
N4 C8 C9 C10 0.8(6) . . . . ?
C7 C8 C9 C10 -177.4(3) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C8 N4 C12 C11 0.7(6) . . . . ?
Ag1 N4 C12 C11 172.2(3) 2_656 . . . ?
C10 C11 C12 N4 -0.2(7) . . . . ?
