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_4064728
_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            'C73 H79 F12 N9 O26 Ru4 S4'
_chemical_formula_weight         2258.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.32(3)
_cell_angle_beta                 83.65(3)
_cell_angle_gamma                76.40(3)
_cell_formula_units_Z            2
_cell_length_a                   11.336(2)
_cell_length_b                   17.650(4)
_cell_length_c                   24.465(5)
_cell_measurement_reflns_used    17171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      1.07
_cell_volume                     4688.8(18)
_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 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17171
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.917
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0015(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   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         8889
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0909
_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^)+(0.1763P)^2^+52.6813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2681
_reflns_number_gt                7423
_reflns_number_total             8889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200294x_si_002.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4688.9(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064728