#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331870.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331870
loop_
_publ_author_name
'Seo, Joobeom'
'Song, Mi Ryoung'
'Lee, Ji-Eun'
'Lee, So Young'
'Yoon, Il'
'Park, Ki-Min'
'Kim, Jineun'
'Jung, Jong Hwa'
'Park, Sung Bae'
'Lee, Shim Sung'
_publ_section_title
;
 Exo-Coordination-Based Supramolecular Silver(I) Complexes of S2O
 Macrocycles:  Effect of Ligand Isomerism on the Structural
 Diversity
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1021/ic051764o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H16 Ag F6 O P S2'
_chemical_formula_weight         493.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7753(6)
_cell_length_b                   11.9414(6)
_cell_length_c                   12.6635(7)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.34
_cell_volume                     1629.44(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10783
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0338
_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)+(0.0418P)²+0.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3419
_reflns_number_total             3981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051764osup1.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4331870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Ag1 Ag 0.06392(3) 0.53055(3) 0.41873(3) 0.05551(11) Uani 1 1 d .
S1 S 0.26190(8) 0.60222(7) 0.35552(7) 0.03943(18) Uani 1 1 d .
S2 S 0.63079(9) 0.56722(9) -0.04849(7) 0.0467(2) Uani 1 1 d .
O1 O 0.3619(2) 0.65582(19) 0.05465(18) 0.0371(5) Uani 1 1 d .
C1 C 0.5689(3) 0.5332(4) 0.3203(3) 0.0491(8) Uani 1 1 d .
H1 H 0.5814 0.5793 0.3814 0.059 Uiso 1 1 calc R
C2 C 0.6549(3) 0.5336(4) 0.2395(3) 0.0513(9) Uani 1 1 d .
H2 H 0.7276 0.5797 0.2455 0.062 Uiso 1 1 calc R
C3 C 0.6382(3) 0.4688(4) 0.1498(3) 0.0477(8) Uani 1 1 d .
C4 C 0.5404(3) 0.3935(3) 0.1471(3) 0.0459(8) Uani 1 1 d .
H4 H 0.5325 0.3422 0.0891 0.055 Uiso 1 1 calc R
C5 C 0.4534(3) 0.3925(3) 0.2284(3) 0.0446(8) Uani 1 1 d .
H5 H 0.3853 0.3408 0.2260 0.053 Uiso 1 1 calc R
C6 C 0.4646(3) 0.4658(3) 0.3129(3) 0.0429(7) Uani 1 1 d .
C7 C 0.3575(3) 0.4785(3) 0.3879(3) 0.0458(8) Uani 1 1 d .
H7A H 0.3887 0.4857 0.4586 0.055 Uiso 1 1 calc R
H7B H 0.3067 0.4125 0.3850 0.055 Uiso 1 1 calc R
C8 C 0.2539(3) 0.5996(3) 0.2120(3) 0.0360(7) Uani 1 1 d .
H8A H 0.2673 0.5246 0.1871 0.043 Uiso 1 1 calc R
H8B H 0.1729 0.6231 0.1893 0.043 Uiso 1 1 calc R
C9 C 0.3507(3) 0.6764(3) 0.1661(3) 0.0376(7) Uani 1 1 d .
H9A H 0.3274 0.7530 0.1780 0.045 Uiso 1 1 calc R
H9B H 0.4291 0.6634 0.2001 0.045 Uiso 1 1 calc R
C10 C 0.4496(4) 0.7277(3) 0.0052(3) 0.0429(7) Uani 1 1 d .
H10A H 0.4379 0.8022 0.0319 0.052 Uiso 1 1 calc R
H10B H 0.4325 0.7294 -0.0692 0.052 Uiso 1 1 calc R
C11 C 0.5850(3) 0.6951(3) 0.0209(3) 0.0445(8) Uani 1 1 d .
H11A H 0.6001 0.6851 0.0951 0.053 Uiso 1 1 calc R
H11B H 0.6366 0.7556 -0.0029 0.053 Uiso 1 1 calc R
C12 C 0.7141(3) 0.4861(4) 0.0526(3) 0.0558(10) Uani 1 1 d .
H12A H 0.7366 0.4146 0.0238 0.067 Uiso 1 1 calc R
H12B H 0.7892 0.5247 0.0711 0.067 Uiso 1 1 calc R
P P 0.05497(12) 0.31772(8) 0.16059(8) 0.0520(3) Uani 1 1 d .
F1 F 0.0169(3) 0.4449(3) 0.1518(4) 0.1146(14) Uani 1 1 d .
F2 F -0.0608(4) 0.2937(4) 0.2310(3) 0.1248(16) Uani 1 1 d .
F3 F -0.0252(3) 0.2914(3) 0.0595(2) 0.0902(9) Uani 1 1 d .
F4 F 0.1721(3) 0.3467(4) 0.0919(2) 0.0971(11) Uani 1 1 d .
F5 F 0.1360(3) 0.3451(3) 0.2616(2) 0.0923(11) Uani 1 1 d .
F6 F 0.0928(5) 0.1925(3) 0.1672(4) 0.143(2) 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'
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'
P P 0.1023 0.0942 '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_3
S1 Ag1 S2 168.29(3) 2_565
C8 S1 C7 103.57(15) .
C8 S1 Ag1 106.30(11) .
C7 S1 Ag1 97.74(12) .
C11 S2 C12 103.68(19) .
C11 S2 Ag1 104.46(12) 2_564
C12 S2 Ag1 106.65(14) 2_564
C10 O1 C9 112.6(2) .
C2 C1 C6 119.8(3) .
C1 C2 C3 121.2(3) .
C4 C3 C2 118.8(3) .
C4 C3 C12 119.1(4) .
C2 C3 C12 121.8(4) .
C3 C4 C5 119.9(4) .
C6 C5 C4 120.4(4) .
C1 C6 C5 119.3(3) .
C1 C6 C7 121.5(3) .
C5 C6 C7 119.0(3) .
C6 C7 S1 111.6(2) .
C9 C8 S1 110.0(2) .
O1 C9 C8 109.4(3) .
O1 C10 C11 115.1(3) .
C10 C11 S2 114.1(2) .
C3 C12 S2 112.3(2) .
F6 P F2 90.1(3) .
F6 P F4 91.8(3) .
F2 P F4 177.6(2) .
F6 P F3 89.7(2) .
F2 P F3 89.4(2) .
F4 P F3 91.99(19) .
F6 P F1 179.0(3) .
F2 P F1 90.5(3) .
F4 P F1 87.6(2) .
F3 P F1 89.5(2) .
F6 P F5 90.6(2) .
F2 P F5 90.96(19) .
F4 P F5 87.63(17) .
F3 P F5 179.5(2) .
F1 P F5 90.1(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.4340(9) .
Ag1 S2 2.4366(10) 2_565
S1 C8 1.820(3) .
S1 C7 1.847(4) .
S2 C11 1.830(4) .
S2 C12 1.839(4) .
S2 Ag1 2.4366(10) 2_564
O1 C10 1.422(4) .
O1 C9 1.438(4) .
C1 C2 1.381(5) .
C1 C6 1.386(5) .
C2 C3 1.386(6) .
C3 C4 1.385(6) .
C3 C12 1.492(5) .
C4 C5 1.392(5) .
C5 C6 1.387(5) .
C6 C7 1.502(5) .
C8 C9 1.506(5) .
C10 C11 1.524(5) .
P F6 1.552(3) .
P F2 1.560(3) .
P F4 1.571(3) .
P F3 1.576(3) .
P F1 1.577(4) .
P F5 1.583(3) .
