Coordination-Driven Self-Assembly of M3L2 trigonal Cages from Preorganized Metalloligands Incorporating Octahedral Metal Centers and Fluorescent Detection of Nitroaromatics
Ming Wang; Vaishali Vajpayee; Sankarasekaran Shanmugaraju; Yao-Rong Zheng; Zhigang Zhao; Hyunuk Kim; Partha Sarathi Mukherjee; Ki-Whan Chi; Peter J. Stang; Inorganic Chemistry 50 (2011) 1506–1512; doi:10.1021/ic1020719

data_4324468
_publ_section_title
;
 Coordination-Driven Self-Assembly of M3L2 trigonal Cages from
 Preorganized Metalloligands Incorporating Octahedral Metal Centers and
 Fluorescent Detection of Nitroaromatics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1506
_journal_page_last               1512
_journal_paper_doi               10.1021/ic1020719
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C120.79 H121.37 Cl5.02 N6.79 O36.16 Ru6'
_chemical_formula_weight         3031.10
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.76(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                98.37(3)
_cell_formula_units_Z            2
_cell_length_a                   13.181(3)
_cell_length_b                   23.307(5)
_cell_length_c                   25.698(5)
_cell_measurement_reflns_used    11062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.05
_cell_volume                     7166(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.550
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       colorless
_exptl_crystal_F_000             3065
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1738
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     1254
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.000
_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          0.2681
_refine_ls_wR_factor_ref         0.2847
_reflns_number_gt                7863
_reflns_number_total             11062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020719_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        7166(2)
_cod_database_code               4324468