#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:03:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179275 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319550.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_4319550
loop_
_publ_author_name
'Ok-Sang Jung'
'Yun Ju Kim'
'Young-A Lee'
'Hee K. Chae'
'Ho G. Jang'
'Jongki Hong'
_publ_section_title
;
 Structures and Related Properties of AgX Bearing 3,3'-Thiobispyridine
 (X-= NO3-, BF4-, ClO4-, and PF6-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2105
_journal_page_last               2110
_journal_paper_doi               10.1021/ic001072u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C10 H8 Ag B F4 N2 S'
_chemical_formula_weight         382.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 107.83(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   8.946(3)
_cell_length_b                   14.130(2)
_cell_length_c                   10.124(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1218.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2120
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.860
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+1.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1977
_reflns_number_total             1986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001072u_2.cif
_cod_data_source_block           '[Ag(Py2S)]BF4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.1783P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.1783P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.15619(3) 0.94350(2) 0.01918(3) 0.04286(15) Uani 1 d . . .
S S 0.62917(14) 1.24267(9) 0.12596(12) 0.0553(3) Uani 1 d . . .
N1 N 0.2951(4) 1.0478(2) -0.0435(3) 0.0327(6) Uani 1 d . . .
N2 N 0.0337(3) 0.8246(2) 0.0680(3) 0.0347(6) Uani 1 d . . .
C1 C 0.3910(4) 1.1064(3) 0.0487(4) 0.0330(7) Uani 1 d . . .
H1 H 0.3874 1.1071 0.1395 0.040 Uiso 1 calc R . .
C2 C 0.4954(4) 1.1660(2) 0.0122(4) 0.0319(7) Uani 1 d . . .
C3 C 0.5018(4) 1.1630(3) -0.1229(4) 0.0349(7) Uani 1 d . . .
H3 H 0.5719 1.2012 -0.1499 0.042 Uiso 1 calc R . .
C4 C 0.4031(4) 1.1027(3) -0.2164(4) 0.0372(8) Uani 1 d . . .
H4 H 0.4053 1.1001 -0.3076 0.045 Uiso 1 calc R . .
C5 C 0.3016(5) 1.0467(2) -0.1742(4) 0.0359(8) Uani 1 d . . .
H5 H 0.2347 1.0064 -0.2383 0.043 Uiso 1 calc R . .
C6 C 0.0067(4) 0.8144(3) 0.1900(4) 0.0347(8) Uani 1 d . . .
H6 H 0.0479 0.8589 0.2592 0.042 Uiso 1 calc R . .
C7 C -0.0798(4) 0.7402(3) 0.2170(4) 0.0365(8) Uani 1 d . . .
C8 C -0.1411(5) 0.6742(3) 0.1152(4) 0.0444(9) Uani 1 d . . .
H8 H -0.2026 0.6247 0.1300 0.053 Uiso 1 calc R . .
C9 C -0.1096(5) 0.6830(3) -0.0096(4) 0.0442(9) Uani 1 d . . .
H9 H -0.1458 0.6379 -0.0791 0.053 Uiso 1 calc R . .
C10 C -0.0242(4) 0.7592(3) -0.0292(4) 0.0380(8) Uani 1 d . . .
H10 H -0.0057 0.7656 -0.1142 0.046 Uiso 1 calc R . .
B B 0.6817(7) 1.4350(3) -0.1535(5) 0.0486(12) Uani 1 d . . .
F1 F 0.5300(5) 1.4397(4) -0.2294(5) 0.135(2) Uani 1 d . . .
F2 F 0.7059(5) 1.4666(3) -0.0245(3) 0.0933(12) Uani 1 d . . .
F3 F 0.7317(4) 1.3449(2) -0.1582(4) 0.0858(10) Uani 1 d . . .
F4 F 0.7696(6) 1.4931(2) -0.2158(4) 0.1032(14) Uani 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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
N1 Ag N2 171.69(11) . . ?
N1 Ag Ag 100.87(8) . 3_575 ?
N2 Ag Ag 85.91(8) . 3_575 ?
C2 S C7 105.56(17) . 2 ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Ag 119.2(2) . . ?
C1 N1 Ag 121.6(2) . . ?
C10 N2 C6 117.9(3) . . ?
C10 N2 Ag 118.9(2) . . ?
C6 N2 Ag 123.2(2) . . ?
N1 C1 C2 121.9(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 S 116.1(3) . . ?
C1 C2 S 125.3(3) . . ?
C4 C3 C2 119.1(3) . . ?
C5 C4 C3 119.4(3) . . ?
N1 C5 C4 122.3(3) . . ?
N2 C6 C7 122.4(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 S 122.3(3) . 2_545 ?
C6 C7 S 118.1(3) . 2_545 ?
C7 C8 C9 118.7(4) . . ?
C10 C9 C8 118.8(4) . . ?
N2 C10 C9 123.1(3) . . ?
F2 B F1 112.1(5) . . ?
F2 B F3 113.1(4) . . ?
F1 B F3 108.2(4) . . ?
F2 B F4 107.3(4) . . ?
F1 B F4 108.7(5) . . ?
F3 B F4 107.2(4) . . ?
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
Ag N1 2.145(3) . ?
Ag N2 2.145(3) . ?
Ag Ag 3.1376(11) 3_575 ?
S C2 1.757(4) . ?
S C7 1.776(4) 2 ?
N1 C5 1.342(5) . ?
N1 C1 1.343(5) . ?
N2 C10 1.333(5) . ?
N2 C6 1.337(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.368(6) . ?
C6 C7 1.379(5) . ?
C7 C8 1.373(6) . ?
C7 S 1.776(4) 2_545 ?
C8 C9 1.382(6) . ?
C9 C10 1.369(6) . ?
B F2 1.334(6) . ?
B F1 1.341(7) . ?
B F3 1.356(6) . ?
B F4 1.412(7) . ?
