Selective anion encapsulation by a metalated cryptophane with a pi-acidic interior.
Fairchild, Robert M.; Holman, K. Travis; Journal of the American Chemical Society 127 (2005) 16364–16365; doi:10.1021/ja055560i

data_4100884
_publ_section_title
;
 Selective anion encapsulation by a metalated cryptophane with a
 pi-acidic interior.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16364
_journal_page_last               16365
_journal_paper_doi               10.1021/ja055560i
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C71 H99.5 F9 N1.5 O20 Ru3 S3'
_chemical_formula_weight         1864.41
_chemical_name_systematic
; 
 ? 
;
_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                 105.040(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.672(3)
_cell_length_b                   31.875(6)
_cell_length_c                   16.470(3)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.86
_cell_volume                     8453(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1000 platform CCD, Bruker'
_diffrn_measurement_method       '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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         14873
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      4.190
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          1.309
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+59.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                11353
_reflns_number_total             14873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055560isi20050815_120220.cif
_cod_data_source_block           c:\travis\xray\crypto~1\04137\04137
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C71 H99.50 F9 N1.50 O20 Ru3 S3'
_cod_database_code               4100884