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_4117300
_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            'C45 H46.5 Ag3.5 F7.5 N12 O8.5 S2.5'
_chemical_formula_weight         1491.64
_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                 90.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.150(4)
_cell_length_b                   15.922(3)
_cell_length_c                   33.605(7)
_cell_measurement_reflns_used    11474
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3492
_cell_measurement_theta_min      1.2120
_cell_volume                     10781(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31843
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5924
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0783P)^2^+66.8112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                9272
_reflns_number_total             9855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209729h_si_002_1.cif
_cod_data_source_block           Complex1
_cod_original_formula_sum        'C45 H46.50 Ag3.50 F7.50 N12 O8.50 S2.50'
_cod_database_code               4117300