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_7105910
_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         'C312 H264 Ag34 Cl4 O36 P24'
_chemical_formula_sum            'C312 H264 Ag34 Cl4 O36 P24'
_chemical_formula_weight         9141.89
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_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            8
_cell_length_a                   54.274(6)
_cell_length_b                   54.274(6)
_cell_length_c                   54.274(6)
_cell_measurement_reflns_used    1897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.053
_cell_measurement_theta_min      4.440
_cell_volume                     159873(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1589
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            44892
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.24
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.7746
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             35600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
A. L. Spek, J. Appl. Crystallogr., 2003, 36, 7-13.
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         11717
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                2790
_reflns_number_total             11717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04391E.TXT
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'CUBIC' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        159876(32)
_cod_original_sg_symbol_Hall     '-F 2uv 2vw'
_cod_original_sg_symbol_H-M      Fd-3
_cod_database_code               7105910