Anticancer Activity and Autophagy Involvement of Self-Assembled Arene‒Ruthenium Metallacycles
Dubey, Abhishek; Jeong, Yong Joon; Jo, Jae Ho; Woo, Sangkook; Kim, Dong Hwan; Kim, Hyunuk; Kang, Se Chan; Stang, Peter J.; Chi, Ki-Whan; Organometallics 34 (2015) 4507–; doi:10.1021/acs.organomet.5b00512

data_4086242
_publ_section_title
;
 Anticancer Activity and Autophagy Involvement of Self-Assembled
 Arene--Ruthenium Metallacycles
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4507
_journal_paper_doi               10.1021/acs.organomet.5b00512
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C74 H84 F12 N12 O24 Ru4 S4'
_chemical_formula_weight         2286.05
_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                86.14(3)
_cell_angle_beta                 87.59(3)
_cell_angle_gamma                73.73(3)
_cell_formula_units_Z            2
_cell_length_a                   16.578(3)
_cell_length_b                   17.187(3)
_cell_length_c                   17.842(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4867.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28065
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.849
_refine_diff_density_min         -3.015
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.051(6)
_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   2.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         14207
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      2.268
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1282
_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          0.4233
_refine_ls_wR_factor_ref         0.4361
_reflns_number_gt                12781
_reflns_number_total             14207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00512_si_002.cif
_cod_data_source_block           p-1_sqd
_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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4867.6(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086242
_platon_squeeze_void_probe_radius 1.20