#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011296.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_7011296
loop_
_publ_author_name
'Jacqueline Hamblin'
'Alexander Jackson'
'Nathaniel W. Alcock'
'Michael J. Hannon'
_publ_section_title
;
 Triple helicates and planar dimers arising from silver(I) coordination
 to directly linked bis-pyridylimine ligands
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1635
_journal_page_last               1641
_journal_paper_doi               10.1039/b110137b
_journal_year                    2002
_chemical_formula_sum            'C13 H10 Ag F3 N4 O3 S'
_chemical_formula_weight         467.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 107.4800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9563(5)
_cell_length_b                   19.8349(10)
_cell_length_c                   9.3583(5)
_cell_measurement_reflns_used    7170
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1585.71(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL PC (Siemens, 1994)'
_computing_publication_material  'SHELXTL PC (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9277
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                3032
_reflns_number_total             3697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110137b.txt
_cod_data_source_block           latrif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.240873(17) 0.438673(7) -0.000205(16) 0.02767(6) Uani 1 1 d . . .
N1 N 0.38446(18) 0.50659(8) 0.17764(18) 0.0243(3) Uani 1 1 d . . .
C2 C 0.5392(2) 0.49484(10) 0.2282(2) 0.0299(5) Uani 1 1 d . . .
H2A H 0.5814 0.4610 0.1798 0.036 Uiso 1 1 calc R . .
C3 C 0.6404(2) 0.52919(11) 0.3466(3) 0.0374(5) Uani 1 1 d . . .
H3A H 0.7489 0.5187 0.3793 0.045 Uiso 1 1 calc R . .
C4 C 0.5802(3) 0.57928(12) 0.4164(3) 0.0383(5) Uani 1 1 d . . .
H4A H 0.6466 0.6037 0.4984 0.046 Uiso 1 1 calc R . .
C5 C 0.4214(2) 0.59318(11) 0.3646(2) 0.0316(5) Uani 1 1 d . . .
H5A H 0.3778 0.6278 0.4099 0.038 Uiso 1 1 calc R . .
C6 C 0.3261(2) 0.55596(9) 0.2454(2) 0.0228(4) Uani 1 1 d . . .
C7 C 0.1568(2) 0.56882(9) 0.1871(2) 0.0219(4) Uani 1 1 d . . .
H7A H 0.0896 0.5370 0.1231 0.026 Uiso 1 1 calc R . .
N8 N 0.10150(18) 0.62300(8) 0.22358(18) 0.0254(4) Uani 1 1 d . . .
N9 N -0.06285(18) 0.62836(8) 0.16224(17) 0.0229(3) Uani 1 1 d . . .
C10 C -0.1138(2) 0.68388(10) 0.2014(2) 0.0234(4) Uani 1 1 d . . .
H10A H -0.0409 0.7155 0.2593 0.028 Uiso 1 1 calc R . .
C11 C -0.2813(2) 0.69967(9) 0.1591(2) 0.0231(4) Uani 1 1 d . . .
N12 N -0.38288(18) 0.65577(8) 0.06905(18) 0.0255(4) Uani 1 1 d . . .
C13 C -0.5351(2) 0.66943(10) 0.0364(2) 0.0303(5) Uani 1 1 d . . .
H13A H -0.6073 0.6389 -0.0262 0.036 Uiso 1 1 calc R . .
C14 C -0.5943(2) 0.72611(11) 0.0891(2) 0.0345(5) Uani 1 1 d . . .
H14A H -0.7039 0.7338 0.0633 0.041 Uiso 1 1 calc R . .
C15 C -0.4896(2) 0.77078(11) 0.1798(3) 0.0362(5) Uani 1 1 d . . .
H15A H -0.5260 0.8101 0.2168 0.043 Uiso 1 1 calc R . .
C16 C -0.3308(2) 0.75742(10) 0.2162(2) 0.0297(4) Uani 1 1 d . . .
H16A H -0.2567 0.7873 0.2791 0.036 Uiso 1 1 calc R . .
S1 S 0.96787(6) 0.38741(2) 0.21128(6) 0.02575(11) Uani 1 1 d . . .
O1 O 0.93094(19) 0.32320(8) 0.13738(16) 0.0403(4) Uani 1 1 d . . .
O2 O 0.85158(18) 0.43923(7) 0.15621(17) 0.0375(4) Uani 1 1 d . . .
O3 O 1.12799(17) 0.40883(8) 0.23953(17) 0.0398(4) Uani 1 1 d . . .
C01 C 0.9546(2) 0.37084(11) 0.3981(2) 0.0327(5) Uani 1 1 d . . .
F1 F 1.05327(19) 0.32208(7) 0.46532(15) 0.0569(4) Uani 1 1 d . . .
F2 F 0.81055(18) 0.35257(8) 0.39404(17) 0.0583(4) Uani 1 1 d . . .
F3 F 0.99014(17) 0.42546(7) 0.48581(15) 0.0466(3) 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'
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'
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'
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 Ag1 N9 170.36(6) . 3_565 y
N1 Ag1 N12 115.43(5) . 3_565 y
N9 Ag1 N12 72.14(5) 3_565 3_565 y
C2 N1 C6 117.57(17) . . ?
C2 N1 Ag1 117.49(13) . . ?
C6 N1 Ag1 124.79(12) . . ?
N1 C2 C3 123.76(19) . . ?
C4 C3 C2 118.5(2) . . ?
C3 C4 C5 118.8(2) . . ?
C4 C5 C6 119.44(19) . . ?
N1 C6 C5 121.87(18) . . ?
N1 C6 C7 116.84(16) . . ?
C5 C6 C7 121.29(17) . . ?
N8 C7 C6 119.22(17) . . ?
C7 N8 N9 113.35(15) . . ?
C10 N9 N8 111.34(15) . . ?
C10 N9 Ag1 116.94(12) . 3_565 ?
N8 N9 Ag1 131.56(11) . 3_565 ?
N9 C10 C11 121.87(17) . . ?
N12 C11 C16 122.45(18) . . ?
N12 C11 C10 118.16(17) . . ?
C16 C11 C10 119.35(17) . . ?
C13 N12 C11 117.47(17) . . ?
C13 N12 Ag1 132.05(13) . 3_565 ?
C11 N12 Ag1 110.46(12) . 3_565 ?
N12 C13 C14 123.68(19) . . ?
C15 C14 C13 118.32(19) . . ?
C14 C15 C16 119.08(19) . . ?
C15 C16 C11 119.01(19) . . ?
O1 S1 O3 114.90(10) . . ?
O1 S1 O2 114.92(9) . . ?
O3 S1 O2 115.27(10) . . ?
O1 S1 C01 103.30(10) . . ?
O3 S1 C01 103.05(9) . . ?
O2 S1 C01 102.91(10) . . ?
F2 C01 F1 108.43(18) . . ?
F2 C01 F3 106.78(18) . . ?
F1 C01 F3 107.22(18) . . ?
F2 C01 S1 111.41(15) . . ?
F1 C01 S1 111.03(15) . . ?
F3 C01 S1 111.77(15) . . ?
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 N1 2.2255(16) . y
Ag1 N9 2.2710(15) 3_565 y
Ag1 N12 2.4564(16) 3_565 y
N1 C2 1.343(2) . ?
N1 C6 1.354(2) . ?
C2 C3 1.382(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.472(3) . ?
C7 N8 1.272(2) . ?
N8 N9 1.414(2) . ?
N9 C10 1.287(2) . ?
N9 Ag1 2.2710(15) 3_565 ?
C10 C11 1.466(3) . ?
C11 N12 1.355(2) . ?
C11 C16 1.391(3) . ?
N12 C13 1.332(2) . ?
N12 Ag1 2.4565(16) 3_565 ?
C13 C14 1.395(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.386(3) . ?
S1 O1 1.4397(15) . ?
S1 O3 1.4419(15) . ?
S1 O2 1.4437(15) . ?
S1 C01 1.818(2) . ?
C01 F2 1.329(2) . ?
C01 F1 1.334(3) . ?
C01 F3 1.338(2) . ?
