Solvent assisted formation of ruthenium(iii) and ruthenium(ii) hydrazone complexes in one-pot with potential in vitro cytotoxicity and enhanced LDH, NO and ROS release.
Jayanthi, Eswaran; Kalaiselvi, Sivalingam; Padma, Viswanatha Vijaya; Bhuvanesh, Nattamai S. P.; Dharmaraj, Nallasamy; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1693–1707; doi:10.1039/c5dt03849a

data_7037643
_publ_section_title
;
 Solvent assisted formation of ruthenium(iii) and ruthenium(ii) hydrazone
 complexes in one-pot with potential in vitro cytotoxicity and enhanced
 LDH, NO and ROS release.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1707
_journal_paper_doi               10.1039/c5dt03849a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C54 H43 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         985.81
_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
_audit_update_record
;
2012-08-21 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                76.856(8)
_cell_angle_beta                 86.871(8)
_cell_angle_gamma                86.714(8)
_cell_formula_units_Z            2
_cell_length_a                   11.8342(13)
_cell_length_b                   12.5577(14)
_cell_length_c                   17.382(2)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      62.12
_cell_measurement_theta_min      3.62
_cell_volume                     2509.0(5)
_computing_cell_refinement
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56569
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
Electron density pertaining to solvent were found
disordered and could also be partially occupied.
Several solvents such as CHCl3, methanol,
DMSO, and CH2Cl2 were used during synthesis and/
or crystallization. Exact nature of solvent could
not be discerned from the difference Fourier and
hence SQUEEZEd out with PLATON. The electron count
from SQUEEZE closely accounts for either DMSO or
CH2Cl2.
;
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                6218
_reflns_number_total             7277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03849a2.cif
_cod_data_source_block           ndb2
_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/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037642--7037645.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037643