Coordination Driven Self-Assembly and Anticancer Activity of Molecular Rectangles Containing Octahedral Ruthenium Metal Centers.
Vajpayee, Vaishali; Song, Young Ho; Yang, Yoon Jung; Kang, Se Chan; Kim, Hyunuk; Kim, In Su; Wang, Ming; Stang, Peter J.; Chi, Ki-Whan; Organometallics 30 (2011) 3242–3245; doi:10.1021/om200294x

data_4064727
_publ_section_title
;
 Coordination Driven Self-Assembly and Anticancer Activity of Molecular
 Rectangles Containing Octahedral Ruthenium Metal Centers.
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3242
_journal_page_last               3245
_journal_paper_doi               10.1021/om200294x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C76.12 H86.8 F12 N9 O26.78 Ru4 S4'
_chemical_formula_weight         2316.79
_space_group_IT_number           14
_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                 98.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.827(3)
_cell_length_b                   27.498(6)
_cell_length_c                   24.766(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9306(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23986
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.7468
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4675
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00225(18)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1458P)^2^+12.0523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                11094
_reflns_number_total             12926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200294x_si_001.cif
_cod_data_source_block           p21n
_cod_original_cell_volume        9306(3)
_cod_original_formula_sum        'C76.12 H86.80 F12 N9 O26.78 Ru4 S4'
_cod_database_code               4064727