Self-assembly of Cationic, Hetero- or Homo-nuclear Ru(II) Macrocyclic Rectangles and their Photophysical, Electrochemical and Biological Studies.
Vajpayee, Vaishali; Song, Young Ho; Yang, Yoon Jung; Kang, Se Chan; Cook, Timothy R.; Kim, Dong Wook; Lah, Myoung Soo; Kim, In Su; Wang, Ming; Stang, Peter J.; Chi, Ki-Whan; Organometallics 30 (2011) 6482–6489; doi:10.1021/om200908c

data_4065531
_publ_section_title
;
 Self-assembly of Cationic, Hetero- or Homo-nuclear Ru(II) Macrocyclic
 Rectangles and their Photophysical, Electrochemical and Biological
 Studies.
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6482
_journal_page_last               6489
_journal_paper_doi               10.1021/om200908c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C38 H34 F6 N2 O10 Ru2 S2'
_chemical_formula_weight         1058.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.071(3)
_cell_length_b                   11.221(2)
_cell_length_c                   25.045(5)
_cell_measurement_reflns_used    26720
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      3.06
_cell_volume                     4469.2(15)
_computing_cell_refinement       'RAPID AUTO software'
_computing_data_collection       'RAPID AUTO software'
_computing_data_reduction        'RAPID AUTO software'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Image plate detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26720
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.0479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'RAPID AUTO software'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          9.14
_exptl_crystal_size_mid          0.79
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0847
_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^)+(0.1659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2698
_reflns_number_gt                2878
_reflns_number_total             6210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200908c_si_002.cif
_cod_data_source_block           o11_01mo
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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        4469.4(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065531