Ag(I) Organometallic Coordination Polymers and Capsule with Tris-Allyl Cyclotriveratrylene Derivatives
Marc A. Little; Malcolm A. Halcrow; Lindsay P. Harding; Michaele J. Hardie; Inorganic Chemistry 49 (2010) 9486–9496; doi:10.1021/ic101211n

data_4316801
_publ_section_title
;
 Ag(I) Organometallic Coordination Polymers and Capsule with Tris-Allyl
 Cyclotriveratrylene Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9486
_journal_page_last               9496
_journal_paper_doi               10.1021/ic101211n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C264 H315 Ag9 F54 O61.5 Sb9'
_chemical_formula_weight         7564.74
_chemical_name_systematic
; 
 trisaquohepta{tris(allyl)cyclotriguaiacylene}nonasilver(I) -
 hexafluoroantimonate tris(allyl)cyclotriguaiacylene clathrate
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :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            64
_cell_length_a                   83.135(2)
_cell_length_b                   83.135(2)
_cell_length_c                   83.135(2)
_cell_measurement_temperature    150(2)
_cell_volume                     574582(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            102663
_diffrn_reflns_theta_full        20.93
_diffrn_reflns_theta_max         20.93
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.6389
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             240576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.437
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         12621
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      2.438
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.505
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3436
_refine_ls_wR_factor_ref         0.3817
_reflns_number_gt                7597
_reflns_number_total             12621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101211n_si_002_1.cif
_cod_data_source_block           complex2
_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.

'_refine_ls_hydrogen_treatment' value
'no-ref' changed to 'noref' 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        574579(24)
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_original_formula_sum        'C264 H315 Ag9 F54 O61.50 Sb9'
_cod_database_code               4316801