Synthesis and Characterization of Self-Assembled Nanoscopic Metallarectangles Capable of Binding Fullerenes with Size-Selective Responses
Anurag Mishra; Hyunji Jung; Min Hyung Lee; Myoung Soo Lah; Ki-Whan Chi; Inorganic Chemistry 52 (2013) 8573–8578; doi:10.1021/ic401685s

data_4335690
_publ_section_title
;
 Synthesis and Characterization of Self-Assembled Nanoscopic
 Metallarectangles Capable of Binding Fullerenes with Size-Selective
 Responses
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8573
_journal_page_last               8578
_journal_paper_doi               10.1021/ic401685s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C124 H108 F12 N8 O26 Ru4 S4'
_chemical_formula_weight         2886.70
_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                 108.16(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.30(3)
_cell_length_b                   10.242(13)
_cell_length_c                   24.98(3)
_cell_measurement_reflns_used    22071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      3.31
_cell_volume                     5907(13)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3.2g,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'imaging plate'
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22071
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.902
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0019(9)
_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   1.706
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.688
_refine_ls_R_factor_all          0.2392
_refine_ls_R_factor_gt           0.1819
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.4658
_refine_ls_wR_factor_ref         0.4952
_reflns_number_gt                2992
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401685s_si_001.cif
_cod_data_source_block           o11_04mo
_cod_original_cell_volume        5906(12)
_cod_database_code               4335690