A Coordination Cage with an Adaptable Cavity Size
Sebastian Mirtschin; Adam Slabon-Turski; Rosario Scopelliti; Aldrik H. Velders; Kay Severin; Journal of the American Chemical Society 132 (2010) 14004–14005; doi:10.1021/ja1063789

data_4103228
_publ_section_title
;
 A Coordination Cage with an Adaptable Cavity Size
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14004
_journal_page_last               14005
_journal_paper_doi               10.1021/ja1063789
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C240 H204 Cl36 N12 O36 Ru6'
_chemical_formula_weight         5714.77
_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                 107.183(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.744(9)
_cell_length_b                   32.301(9)
_cell_length_c                   31.287(8)
_cell_measurement_reflns_used    153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     27752(14)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1561
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24637
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             11568
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.45
_platon_squeeze_details          ' '
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2982
_refine_ls_number_reflns         24637
_refine_ls_number_restraints     1565
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.2860
_refine_ls_R_factor_gt           0.1637
_refine_ls_shift/su_max          0.248
_refine_ls_shift/su_mean         0.011
_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          0.3893
_refine_ls_wR_factor_ref         0.4662
_reflns_number_gt                9818
_reflns_number_total             24637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1063789_si_002.cif
_cod_data_source_block           sm531
_cod_original_cell_volume        27752(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103228