Self-assembled metalla-rectangles bearing azodipyridyl ligands: synthesis, characterization and antitumor activity.
Vajpayee, Vaishali; Lee, Sunmi; Kim, Seol-Hee; Kang, Se Chan; Cook, Timothy R.; Kim, Hyunuk; Kim, Dong Wook; Verma, Shashi; Lah, Myoung Soo; Kim, In Su; Wang, Ming; Stang, Peter J.; Chi, Ki-Whan; Dalton transactions (Cambridge, England : 2003) 42 (2013) 466–475; doi:10.1039/c2dt31014g

data_7020619
_publ_section_title
;
 Self-assembled metalla-rectangles bearing azodipyridyl ligands:
 synthesis, characterization and antitumor activity.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              466
_journal_page_last               475
_journal_paper_doi               10.1039/c2dt31014g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C76 H76 F12 N8 O20 Ru4 S4'
_chemical_formula_weight         2181.97
_chemical_name_systematic
;
?
;
_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                97.98(3)
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                91.94(3)
_cell_formula_units_Z            2
_cell_length_a                   10.472(2)
_cell_length_b                   19.443(4)
_cell_length_c                   24.876(5)
_cell_measurement_reflns_used    20128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      1.34
_cell_volume                     4997.3(18)
_computing_cell_refinement       'HKL2000 (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 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0012(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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1630P)^2^+41.5991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2461
_reflns_number_gt                6572
_reflns_number_total             7974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31014g.txt
_cod_data_source_block           chitr
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4997.3(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020619