Stabilization of a Reactive Polynuclear Silver Carbide Cluster through the Encapsulation within a Supramolecular Cage
Cai-Yan Gao; Liang Zhao; Mei-Xiang Wang; Journal of the American Chemical Society 134 (2012) 824–827; doi:10.1021/ja209729h

data_4117302
_publ_section_title
;
 Stabilization of a Reactive Polynuclear Silver Carbide Cluster through
 the Encapsulation within a Supramolecular Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              824
_journal_page_last               827
_journal_paper_doi               10.1021/ja209729h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'[{Ag5(C2)(Py6)2}(CF3SO3)3]0.7[{Ag6(C2)(Py6)2}(CF3SO3)4]0.3'
_chemical_formula_sum            'C77.32 H72 Ag5.29 F9.95 N24 O10.95 S3.32'
_chemical_formula_weight         2378.82
_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                 97.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.612(3)
_cell_length_b                   38.593(8)
_cell_length_c                   17.636(4)
_cell_measurement_reflns_used    21407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0225
_cell_measurement_theta_min      1.1646
_cell_volume                     9185(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43483
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       Block
_exptl_crystal_F_000             4731
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         16093
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1143
_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^)+(0.1037P)^2^+82.9689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.2852
_reflns_number_gt                13284
_reflns_number_total             16093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209729h_si_002_3.cif
_cod_data_source_block           Complex3
_cod_original_cell_volume        9186(3)
_cod_database_code               4117302