Synthesis, characterization and cytotoxicity of arene-ruthenium(ii) complexes with acylpyrazolones functionalized with aromatic groups in the acyl moiety.
Marchetti, Fabio; Pettinari, Riccardo; Di Nicola, Corrado; Pettinari, Claudio; Palmucci, Jessica; Scopelliti, Rosario; Riedel, Tina; Therrien, Bruno; Galindo, Agustín; Dyson, Paul J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 868–878; doi:10.1039/c7dt04249c

data_7045090
_publ_section_title
;
 Synthesis, characterization and cytotoxicity of arene-ruthenium(ii)
 complexes with acylpyrazolones functionalized with aromatic groups in the
 acyl moiety.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              868
_journal_page_last               878
_journal_paper_doi               10.1039/c7dt04249c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C33 H33 Cl N2 O2 Ru'
_chemical_formula_sum            'C33 H33 Cl N2 O2 Ru'
_chemical_formula_weight         626.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-20 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.815(2)
_cell_length_b                   15.2054(13)
_cell_length_c                   29.897(4)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     6280.2(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Mercury 3.9 (CSD, 2016)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.212
_diffrn_reflns_theta_max         25.212
_diffrn_reflns_theta_min         2.413
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008) was used for absorption correction.
wR2(int) was 0.1197 before and 0.1029 after correction.
The Ration of minimum to maximum transmission is 0.7805.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00061(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+152.2641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4147
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04249c2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7045087--7045091.cif.'
_cod_original_cell_volume        6280.2(14)
_cod_database_code               7045090
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              77479
_shelx_fab_checksum              39715