Tetraphosphinite Resorcinarene Complexes: Silver(I) Capsule Complexes
Dana J. Eisler; Richard J. Puddephatt; Inorganic Chemistry 44 (2005) 4666–4678; doi:10.1021/ic050095b

data_4309080
_publ_section_title
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Tetraphosphinite Resorcinarene Complexes: Silver(I) Capsule Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4666
_journal_page_last               4678
_journal_paper_doi               10.1021/ic050095b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C292.2 H232 Ag10 Cl4.4 F30 O60 P8 S10'
_chemical_formula_weight         7076.22
_chemical_name_systematic
; 
 ? 
;
_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                103.8150(10)
_cell_angle_beta                 109.3890(10)
_cell_angle_gamma                112.2770(10)
_cell_formula_units_Z            1
_cell_length_a                   21.46420(10)
_cell_length_b                   21.7091(2)
_cell_length_c                   23.3969(2)
_cell_measurement_temperature    200(2)
_cell_volume                     8646.2(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi\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  0.042
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            131553
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.282
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         30396
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1790P)^2^+23.7400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.2863
_reflns_number_gt                22787
_reflns_number_total             30396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050095bsi20050120_013105_2.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C292.20 H232 Ag10 Cl4.40 F30 O60 P8 S10'
_cod_database_code               4309080