Subtle Role of Polyatomic Anions in Molecular Construction: Structures and Properties of AgX Bearing 2,4'-Thiobis(pyridine) (X-= NO3-, BF4-, ClO4-, PF6-, CF3CO2-, and CF3SO3-)
Ok-Sang Jung; Yun Ju Kim; Young-A Lee; Ki-Min Park; Shim Sung Lee; Inorganic Chemistry 42 (2003) 844–850; doi:10.1021/ic025935q

data_4313061
_publ_section_title
;
 Subtle Role of Polyatomic Anions in Molecular Construction: Structures
 and Properties of AgX Bearing 2,4'-Thiobis(pyridine) (X-= NO3-, BF4-,
 ClO4-, PF6-, CF3CO2-, and CF3SO3-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              844
_journal_page_last               850
_journal_paper_doi               10.1021/ic025935q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H16 Ag1.5 F9 N4 P1.5 S2'
_chemical_formula_weight         755.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.043(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9448(15)
_cell_length_b                   7.9382(6)
_cell_length_c                   32.345(2)
_cell_measurement_temperature    298(2)
_cell_volume                     5082.4(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15818
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00073(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0437
_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/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3297
_reflns_number_total             6080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025935q-3_s2_3.cif
_cod_data_source_block           '[Ag3(2,4'-Py2S)4](PF6)3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5082.4(7)
_cod_original_formula_sum        'C20 H16 Ag1.50 F9 N4 P1.50 S2'
_cod_database_code               4313061