A Silver-Linked Supramolecular Cluster Encapsulating a Cesium Cation
Xiankai Sun; Darren W. Johnson; Kenneth N. Raymond; Edward H. Wong; Inorganic Chemistry 40 (2001) 4504–4506; doi:10.1021/ic010154v

data_4320074
_publ_contact_author
;
Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA  94720-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         510-486-5283
_publ_contact_author_phone       510-642-7219
_publ_section_title
;
 A Silver-Linked Supramolecular Cluster Encapsulating a Cesium Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4504
_journal_page_last               4506
_journal_paper_doi               10.1021/ic010154v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C139.25 H130.5 Ag3 Cs N8.75 O20.75 P6 Sn2'
_chemical_formula_weight         3138.24
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   23.7157(3)
_cell_length_b                   23.7157(3)
_cell_length_c                   88.5147(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.5
_cell_volume                     43114.0(8)
_computing_cell_refinement
;
SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3 circle diffractometer'
_diffrn_measurement_method
;
omega scans with profile analysis
;
_diffrn_radiation_detector       'CCD area detector'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_number            61272
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18951
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.278
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         13769
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+342.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                9528
_reflns_number_total             13769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010154v.cif
_cod_data_source_block           wongag2s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        43113.9(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C139.25 H130.50 Ag3 Cs N8.75 O20.75 P6 Sn2'
_cod_database_code               4320074