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

data_4309081
_publ_section_title
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Tetraphosphinite Resorcinarene Complexes: Silver(I) Capsule Complexes
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_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            'C290 H248 Ag10 Cl24 F30 O62 P8 S18'
_chemical_formula_weight         8049.22
_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                110.62(3)
_cell_angle_beta                 101.14(3)
_cell_angle_gamma                111.42(3)
_cell_formula_units_Z            1
_cell_length_a                   20.469(4)
_cell_length_b                   22.714(5)
_cell_length_c                   23.171(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8723(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83385
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1845
_refine_ls_number_reflns         39678
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1168P)^2^+29.6389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                26263
_reflns_number_total             39678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050095bsi20050120_013105_3.cif
_cod_data_source_block           17
_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 
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_cod_original_cell_volume        8723(3)
_cod_database_code               4309081