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_4117301
_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_sum            'C41 H36 Ag4 F9 N12 O9.5 S3'
_chemical_formula_weight         1547.48
_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                 98.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.163(4)
_cell_length_b                   29.225(6)
_cell_length_c                   19.868(4)
_cell_measurement_reflns_used    11390
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3501
_cell_measurement_theta_min      1.3301
_cell_volume                     10436(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
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30341
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.9204
_exptl_absorpt_correction_T_min  0.8771
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       block
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         9122
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.1179
_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^)+(0.1143P)^2^+286.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                8098
_reflns_number_total             9122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209729h_si_002_2.cif
_cod_data_source_block           Complex2
_cod_original_formula_sum        'C41 H36 Ag4 F9 N12 O9.50 S3'
_cod_database_code               4117301