Ru(ii)-cornered coordination cage that senses guest inclusion by color change.
Yamashita, Ken-Ichi; Kawano, Masaki; Fujita, Makoto; Chemical communications (Cambridge, England)  (2007) 4102–4103; doi:10.1039/b712529a

data_7102203
_publ_section_title
;
 Ru(ii)-cornered coordination cage that senses guest inclusion by color
 change.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4102
_journal_page_last               4103
_journal_paper_doi               10.1039/b712529a
_journal_year                    2007
_chemical_formula_sum            'C120 H281 N31 O91.5 Ru6 S24'
_chemical_formula_weight         4990.59
_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                81.553(2)
_cell_angle_beta                 70.715(2)
_cell_angle_gamma                72.193(2)
_cell_formula_units_Z            4
_cell_length_a                   28.043(5)
_cell_length_b                   28.463(5)
_cell_length_c                   37.746(6)
_cell_measurement_reflns_used    37566
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.2
_cell_volume                     27040(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  foucusing_mirror
_diffrn_radiation_source         'fine focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1360
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            315324
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.090
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     5055
_refine_ls_number_reflns         125585
_refine_ls_number_restraints     5351
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.2492
_refine_ls_R_factor_gt           0.1217
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3486
_refine_ls_wR_factor_ref         0.4245
_reflns_number_gt                49251
_reflns_number_total             125585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712529a.txt
_cod_data_source_block           cage1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C120 H281 N31 O91.50 Ru6 S24'
_cod_database_code               7102203