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_4316803
_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            'C35 H42 Ag F6 N2 O10 Sb'
_chemical_formula_weight         994.33
_chemical_name_systematic
; 
 bis{tris(allyl)cyclotriguaiacylene}disilver(I) 
 hexafluoroantimonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.827(4)
_cell_angle_beta                 87.684(4)
_cell_angle_gamma                70.810(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1507(9)
_cell_length_b                   12.7184(11)
_cell_length_c                   16.7933(14)
_cell_measurement_temperature    150(2)
_cell_volume                     1928.4(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62774
_diffrn_reflns_theta_full        36.06
_diffrn_reflns_theta_max         36.06
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         18055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+1.9375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                15078
_reflns_number_total             18055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101211n_si_002_3.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4316803