Synthesis and Analysis of the Anticancer Activity of Ru(II) Complexes Incorporating 2-Hydroxymethylidene-indene-1,3-diones Ligands
Tsovaltzi, E.; Malamidou-Xenikaki, E.; Dalezis, P.; Hatzidimitriou, Antonios; Trafalis, D.; Lazarides, Theodore; Sarli, Vasiliki; New J. Chem. 41 (2017) 10438–10446; doi:10.1039/C7NJ02162C

data_7056517
_publ_section_title
;
 Synthesis and Analysis of the Anticancer Activity of Ru(II) Complexes
 Incorporating 2-Hydroxymethylidene-indene-1,3-diones Ligands
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              10438
_journal_page_last               10446
_journal_paper_doi               10.1039/C7NJ02162C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C59 H54 Cl4 N2 O6 Ru2'
_chemical_formula_sum            'C59 H54 Cl4 N2 O6 Ru2'
_chemical_formula_weight         1231.04
_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   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                65.746(6)
_cell_angle_beta                 76.952(5)
_cell_angle_gamma                80.911(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3428(7)
_cell_length_b                   11.6272(8)
_cell_length_c                   12.1199(11)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1415.9(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36116
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.811
_diffrn_reflns_theta_min         1.848
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0005385
_refine_ls_shift/su_mean         0.0000178
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1646
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1469
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3500
_reflns_number_total             5232
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.00
_oxford_diffrn_Wilson_scale      99.00
_oxford_refine_ls_r_factor_ref   0.0537
_oxford_refine_ls_scale          0.15762(11)
_oxford_reflns_number_all        5213
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c7nj02162c2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1415.89(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7056517