Anionic Heptadecanuclear Silver(I) Cluster Constructed from in Situ Generated 2-Mercaptobenzoic Acid and a Sulfide Anion
Di Sun; Fu-Jing Liu; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 50 (2011) 12393–12395; doi:10.1021/ic201746q

data_4327136
_publ_contact_author_email       dsunsdu@hotmail.com
_publ_contact_author_name        'Di Sun'
_publ_section_title
;
 Anionic Heptadecanuclear Silver(I) Cluster Constructed from in Situ
 Generated 2-Mercaptobenzoic Acid and a Sulfide Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12393
_journal_page_last               12395
_journal_paper_doi               10.1021/ic201746q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C112 H64 Ag17 O32 S17'
_chemical_formula_weight         4300.44
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8114(12)
_cell_length_b                   29.9580(19)
_cell_length_c                   33.691(2)
_cell_measurement_reflns_used    19975
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      62.1957
_cell_measurement_theta_min      3.2957
_cell_volume                     16968.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            63133
_diffrn_reflns_theta_full        63.10
_diffrn_reflns_theta_max         63.10
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    17.768
_exptl_absorpt_correction_T_max  0.3306
_exptl_absorpt_correction_T_min  0.2696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             8252
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Disordered, independent solvent molecules and cations 
were eliminated from the refinement 
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13]
;
_refine_diff_density_max         8.766
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1499
_refine_ls_number_reflns         26141
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                18427
_reflns_number_total             26141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201746q_si_002.cif
_cod_data_source_block           p1
_cod_original_cell_volume        16968(2)
_cod_database_code               4327136