Molecular self-assembly of arene-Ru based interlocked catenane metalla-cages
Mishra, Anurag; Dubey, Abhishek; Min, Jin Wook; Kim, Hyunuk; Stang, Peter J.; Chi, Ki-Whan; Chemical Communications (Cambridge, United Kingdom) 50 (2014) 7542–7544; doi:10.1039/c4cc01991a

data_7114635
_publ_section_title
;
 Molecular self-assembly of arene-Ru based interlocked catenane metalla-cages
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   56
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7542
_journal_page_last               7544
_journal_paper_doi               10.1039/c4cc01991a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C182 H193.5 F18 N18 O35 Ru6 S6'
_chemical_formula_weight         4333.83
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 115.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.175(9)
_cell_length_b                   31.227(6)
_cell_length_c                   32.536(7)
_cell_measurement_reflns_used    1.87
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73935
_cell_measurement_theta_min      32.05
_cell_volume                     40452(18)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80003
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            137103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.7964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(17)
_refine_ls_extinction_coef       0.00175(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4748
_refine_ls_number_reflns         73935
_refine_ls_number_restraints     1172
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2649
_reflns_number_gt                58274
_reflns_number_total             73935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01991a2.cif
_cod_data_source_block           cc
_cod_original_cell_volume        40453(14)
_cod_original_sg_symbol_H-M      cc
_cod_original_formula_sum        'C182 H193.50 F18 N18 O35 Ru6 S6'
_cod_database_code               7114635