Simultaneous self-Cassembly of a cage-Clike silver(I) complex encapsulating an Ag6 neutral cluster core and carbon dioxide fixation
Di Sun; Geng-Geng Luo; Na Zhang; Rong-Bin Huang; Lan-Sun Zheng; Chem.Commun. 47 (2011) 1461–; doi:10.1039/c0cc04391e

data_7105912
_publ_section_title
;
 Simultaneous self-Cassembly of a cage-Clike silver(I) complex
 encapsulating an Ag6 neutral cluster core and carbon dioxide fixation
;
_journal_name_full               Chem.Commun.
_journal_page_first              1461
_journal_paper_doi               10.1039/c0cc04391e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C74 H64 Ag4 Cl2 O12 P6, 2(C3 H7 N O) '
_chemical_formula_sum            'C80 H78 Ag4 Cl2 N2 O14 P6'
_chemical_formula_weight         1979.64
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.453(2)
_cell_length_b                   15.193(3)
_cell_length_c                   23.416(5)
_cell_measurement_reflns_used    18666
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      5.99
_cell_volume                     4042.9(14)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31261
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.852
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0837
_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^)+(0.1370P)^2^+9.8827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                4170
_reflns_number_total             7115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04391E.TXT
_cod_data_source_block           p2
_cod_original_cell_volume        4043.2(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105912