#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200598.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_7200598
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 Ag F6 N8 S2 Sb'
_chemical_formula_weight         824.19
_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                101.086(2)
_cell_angle_beta                 92.947(2)
_cell_angle_gamma                90.682(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4577(8)
_cell_length_b                   7.5306(8)
_cell_length_c                   12.8304(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.74
_cell_volume                     706.01(13)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3953
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_correction_T_min  0.4374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.502
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0405
_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)+(0.0633P)²+0.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2322
_reflns_number_total             2585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818745b.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200598
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 0.5000 0.5000 0.5000 0.0889(2) Uani 1 2 d SU . .
N1 N 0.5873(4) 0.5047(4) 0.3199(3) 0.0614(7) Uani 1 1 d U . .
N2 N 0.6421(4) 0.7717(4) 0.4953(2) 0.0505(6) Uani 1 1 d U . .
N3 N 0.6798(4) 0.9130(4) 0.5779(2) 0.0529(6) Uani 1 1 d U . .
N4 N 0.8607(4) 1.3515(4) 0.5665(2) 0.0557(6) Uani 1 1 d U . .
S1 S 0.77691(10) 1.01430(11) 0.40996(7) 0.0494(2) Uani 1 1 d U . .
C1 C 0.5601(6) 0.3729(6) 0.2341(4) 0.0780(11) Uani 1 1 d U . .
H1 H 0.5117 0.2599 0.2431 0.094 Uiso 1 1 calc R . .
C2 C 0.5989(6) 0.3937(7) 0.1342(4) 0.0848(13) Uani 1 1 d U . .
H2 H 0.5795 0.2963 0.0754 0.102 Uiso 1 1 calc R . .
C3 C 0.6657(6) 0.5560(7) 0.1202(4) 0.0843(13) Uani 1 1 d U . .
H3 H 0.6921 0.5734 0.0512 0.101 Uiso 1 1 calc R . .
C4 C 0.6946(5) 0.6947(6) 0.2068(3) 0.0668(9) Uani 1 1 d U . .
H4 H 0.7410 0.8089 0.1987 0.080 Uiso 1 1 calc R . .
C5 C 0.6544(4) 0.6637(4) 0.3057(3) 0.0495(7) Uani 1 1 d U . .
C6 C 0.6851(4) 0.8017(4) 0.4035(2) 0.0450(6) Uani 1 1 d U . .
C7 C 0.7515(4) 1.0496(4) 0.5453(2) 0.0449(6) Uani 1 1 d U . .
C8 C 0.8062(4) 1.2210(4) 0.6163(3) 0.0472(6) Uani 1 1 d U . .
C9 C 0.8014(5) 1.2408(5) 0.7246(3) 0.0606(8) Uani 1 1 d U . .
H9 H 0.7632 1.1438 0.7564 0.073 Uiso 1 1 calc R . .
C10 C 0.8542(6) 1.4073(6) 0.7862(3) 0.0736(10) Uani 1 1 d U . .
H10 H 0.8516 1.4269 0.8615 0.088 Uiso 1 1 calc R . .
C11 C 0.9100(5) 1.5431(6) 0.7372(3) 0.0705(10) Uani 1 1 d U . .
H11 H 0.9466 1.6581 0.7778 0.085 Uiso 1 1 calc R . .
C12 C 0.9118(5) 1.5097(5) 0.6284(3) 0.0626(9) Uani 1 1 d U . .
H12 H 0.9515 1.6043 0.5951 0.075 Uiso 1 1 calc R . .
Sb1 Sb 1.0000 1.0000 1.0000 0.07051(18) Uani 1 2 d SU . .
F1 F 1.0840(5) 0.9605(4) 0.8641(2) 0.1139(11) Uani 1 1 d U . .
F2 F 0.9894(7) 0.7537(4) 0.9937(3) 0.1499(17) Uani 1 1 d U . .
F3 F 0.7700(6) 0.9938(9) 0.9411(4) 0.186(2) Uani 1 1 d U . .
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'
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 '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'
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
N2 Ag1 N2 180.0 2_666 . ?
N2 Ag1 N1 70.01(10) 2_666 2_666 ?
N2 Ag1 N1 109.99(10) . 2_666 ?
N2 Ag1 N1 109.99(10) 2_666 . ?
N2 Ag1 N1 70.01(10) . . ?
N1 Ag1 N1 180.0 2_666 . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ag1 127.0(3) . . ?
C5 N1 Ag1 114.9(2) . . ?
C6 N2 N3 114.3(3) . . ?
C6 N2 Ag1 117.8(2) . . ?
N3 N2 Ag1 127.9(2) . . ?
C7 N3 N2 111.3(3) . . ?
C12 N4 C8 116.5(3) . . ?
C6 S1 C7 86.97(15) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 122.5(3) . . ?
N2 C6 C5 121.6(3) . . ?
N2 C6 S1 113.1(2) . . ?
C5 C6 S1 125.3(2) . . ?
N3 C7 C8 123.6(3) . . ?
N3 C7 S1 114.4(2) . . ?
C8 C7 S1 122.0(2) . . ?
N4 C8 C9 124.1(3) . . ?
N4 C8 C7 114.7(3) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C10 117.8(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N4 C12 C11 123.7(4) . . ?
N4 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
F3 Sb1 F3 180.000(2) . 2_777 ?
F3 Sb1 F2 90.6(3) . . ?
F3 Sb1 F2 89.4(3) 2_777 . ?
F3 Sb1 F2 89.4(3) . 2_777 ?
F3 Sb1 F2 90.6(3) 2_777 2_777 ?
F2 Sb1 F2 180.0(2) . 2_777 ?
F3 Sb1 F1 91.0(2) . 2_777 ?
F3 Sb1 F1 89.0(2) 2_777 2_777 ?
F2 Sb1 F1 90.41(14) . 2_777 ?
F2 Sb1 F1 89.59(14) 2_777 2_777 ?
F3 Sb1 F1 89.0(2) . . ?
F3 Sb1 F1 91.0(2) 2_777 . ?
F2 Sb1 F1 89.59(14) . . ?
F2 Sb1 F1 90.41(14) 2_777 . ?
F1 Sb1 F1 180.000(2) 2_777 . ?
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 N2 2.305(3) 2_666 ?
Ag1 N2 2.305(3) . ?
Ag1 N1 2.440(3) 2_666 ?
Ag1 N1 2.440(3) . ?
N1 C1 1.338(5) . ?
N1 C5 1.340(4) . ?
N2 C6 1.297(4) . ?
N2 N3 1.365(4) . ?
N3 C7 1.302(4) . ?
N4 C12 1.338(5) . ?
N4 C8 1.341(4) . ?
S1 C6 1.720(3) . ?
S1 C7 1.726(3) . ?
C1 C2 1.365(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(4) . ?
C7 C8 1.469(4) . ?
C8 C9 1.371(5) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
Sb1 F3 1.835(4) . ?
Sb1 F3 1.835(4) 2_777 ?
Sb1 F2 1.841(3) . ?
Sb1 F2 1.841(3) 2_777 ?
Sb1 F1 1.854(3) 2_777 ?
Sb1 F1 1.854(3) . ?
