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_4308469
_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_moiety         '[[(dppbe)AuI2]+I3-]'
_chemical_formula_sum            'C30 H24 Au I5 P2'
_chemical_formula_weight         1277.90
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4417(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.80500(10)
_cell_length_b                   14.3361(2)
_cell_length_c                   24.5570(3)
_cell_measurement_reflns_used    76016
_cell_measurement_temperature    143(2)
_cell_volume                     3383.27(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76016
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    9.024
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0312
_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/[\s^2^(Fo^2^)+(0.0340P)^2^+19.9189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                6092
_reflns_number_total             6208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048795osi20041014_114852_2.cif
_cod_data_source_block           19p2cos
_cod_database_code               4308469