Hexanuclear self-assembled arene-ruthenium nano-prismatic cages: potential anticancer agents
Vaishali Vajpayee; Yoon Jung Yang; Se Chan Kang; Hyunuk Kim; In Su Kim; Ming Wang; Peter J. Stang; Ki-Whan Chi; Chem.Commun. 47 (2011) 5184–; doi:10.1039/c1cc10167f

data_7106326
_publ_section_title
;
 Hexanuclear self-assembled arene-ruthenium nano-prismatic cages:
 potential anticancer agents
;
_journal_name_full               Chem.Commun.
_journal_page_first              5184
_journal_paper_doi               10.1039/c1cc10167f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C154 H136 F18 N6 O31 Ru6 S6'
_chemical_formula_weight         3707.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.548(3)
_cell_length_b                   34.324(7)
_cell_length_c                   34.518(7)
_cell_measurement_reflns_used    25687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.59
_cell_measurement_theta_min      1.07
_cell_volume                     17003(6)
_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 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            90864
_diffrn_reflns_theta_full        33.59
_diffrn_reflns_theta_max         33.59
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0038(3)
_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   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         25684
_refine_ls_number_restraints     711
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.1225
_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          0.3420
_refine_ls_wR_factor_ref         0.3731
_reflns_number_gt                13028
_reflns_number_total             25684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10167f.txt
_cod_data_source_block           p21n
_cod_original_cell_volume        17004(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106326