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_7056515
_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         'C26 H29 Cl1 O4 Ru1'
_chemical_formula_sum            'C26 H29 Cl O4 Ru'
_chemical_formula_weight         542.04
_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                99.204(5)
_cell_angle_beta                 91.117(5)
_cell_angle_gamma                94.615(5)
_cell_formula_units_Z            4
_cell_length_a                   9.3961(10)
_cell_length_b                   14.3704(15)
_cell_length_c                   18.598(2)
_cell_measurement_reflns_used    314
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2469.5(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.983
_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  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32640
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.533
_diffrn_reflns_theta_min         1.110
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0009287
_refine_ls_shift/su_mean         0.0000244
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 3.13 3.89 1.34 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0988
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0895
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6480
_reflns_number_total             9088
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.73
_oxford_diffrn_Wilson_scale      171.72
_oxford_refine_ls_r_factor_ref   0.0386
_oxford_refine_ls_scale          0.11155(3)
_oxford_reflns_number_all        9049
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c7nj02162c2.cif
_cod_data_source_block           1_CCDC1
_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        2469.4(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H29 Cl1 O4 Ru1'
_cod_database_code               7056515