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_4316804
_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 H46 Ag2 B2 F8 N2 O12'
_chemical_formula_weight         1076.10
_chemical_name_systematic
; 
 diaquo{tris(allyl)cyclotriguaiacylene}disilver(I) -
 tetrafluoroborate nitromethane clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.163(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.863(3)
_cell_length_b                   23.410(4)
_cell_length_c                   9.2250(12)
_cell_measurement_temperature    150(2)
_cell_volume                     4246.1(11)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30419
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refal
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                5390
_reflns_number_total             8010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101211n_si_002_4.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4246.0(10)
_cod_database_code               4316804