Coordination-Driven Self-Assembly and Anticancer Potency Studies of Arene‒Ruthenium-Based Molecular Metalla-Rectangles
Mishra, Anurag; Jeong, Yong Joon; Jo, Jae-Ho; Kang, Se Chan; Kim, Hyunuk; Chi, Ki-Whan; Organometallics 33 (2014) 1144–; doi:10.1021/om401042m

data_4082702
_publ_section_title
;
 Coordination-Driven Self-Assembly and Anticancer Potency Studies of
 Arene--Ruthenium-Based Molecular Metalla-Rectangles
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1144
_journal_paper_doi               10.1021/om401042m
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C58 H58 F6 N4 O14 Ru2 S2'
_chemical_formula_weight         1415.34
_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                109.07(3)
_cell_angle_beta                 98.42(3)
_cell_angle_gamma                97.32(3)
_cell_formula_units_Z            2
_cell_length_a                   13.777(3)
_cell_length_b                   13.963(3)
_cell_length_c                   18.590(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3284.2(15)
_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 0.645
_diffrn_measured_fraction_theta_max 0.645
_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     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3467
_diffrn_reflns_theta_full        21.63
_diffrn_reflns_theta_max         21.63
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.024(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   1.588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.536
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1165
_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          0.2884
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                3396
_reflns_number_total             3467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401042m_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
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3284.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082702