A Cyclic Hexamer of Silver Trifluoroacetate Supported by Four Triphenylphosphine Sulfide Template Molecules
Bratislav Djordjevic; Oliver Schuster; Hubert Schmidbaur; Inorganic Chemistry 44 (2005) 673–676; doi:10.1021/ic048795o

data_4308526
_publ_section_title
;
A Cyclic Hexamer of Silver Trifluoroacetate Supported by Four
Triphenylphosphine Sulfide Template Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              673
_journal_page_last               676
_journal_paper_doi               10.1021/ic048795o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C84.87 H60.87 Ag6 Cl2.61 F18 O12 P4 S4'
_chemical_formula_weight         2606.61
_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                 120.4072(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.1396(6)
_cell_length_b                   15.1408(2)
_cell_length_c                   27.3641(4)
_cell_measurement_reflns_used    274446
_cell_measurement_temperature    143(2)
_cell_volume                     18988.1(5)
_computing_cell_refinement       DENZO
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            274446
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Platon Delabs
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10228
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         16477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+94.7621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                14336
_reflns_number_total             16477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048795osi20041014_114852_1.cif
_cod_data_source_block           20c2cos
_cod_original_cell_volume        18988.1(4)
_cod_database_code               4308526