Binuclear 3,3′,5,5′-tetramethyl-1H,H-4,4′-bipyrazole Ruthenium(II) complexes: Synthesis, characterization and biological studies
Pettinari, Claudio; Pettinari, Riccardo; Xhaferai, Nertil; Giambastiani, Giuliano; Rossin, Andrea; Bonfili, Laura; Maria Eleuteri, Anna; Cuccioloni, Massimiliano; Inorganica Chimica Acta 513 (2020) 119902–; doi:10.1016/j.ica.2020.119902

data_1564048
_publ_section_title
;
 Binuclear 3,3&#x2032;,5,5&#x2032;-tetramethyl-1H,H-4,4&#x2032;-bipyrazole
 Ruthenium(II) complexes: Synthesis, characterization and biological
 studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119902
_journal_paper_doi               10.1016/j.ica.2020.119902
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C34 H50 Cl4 N4 Ru2'
_chemical_formula_sum            'C34 H50 Cl4 N4 Ru2'
_chemical_formula_weight         858.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.880(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.868(14)
_cell_length_b                   8.211(7)
_cell_length_c                   26.122(2)
_cell_measurement_reflns_used    17313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.5670
_cell_measurement_theta_min      5.2620
_cell_measurement_wavelength     1.54184
_cell_volume                     3512(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0828389
_diffrn_orient_matrix_UB_12      -0.0759002
_diffrn_orient_matrix_UB_13      -0.0017195
_diffrn_orient_matrix_UB_21      -0.0085364
_diffrn_orient_matrix_UB_22      0.0686013
_diffrn_orient_matrix_UB_23      -0.0559342
_diffrn_orient_matrix_UB_31      0.0437574
_diffrn_orient_matrix_UB_32      0.1572235
_diffrn_orient_matrix_UB_33      0.0236709
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31012
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.644
_diffrn_reflns_theta_max         70.629
_diffrn_reflns_theta_min         5.28
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.992
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.14904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+4.4888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5648
_reflns_number_total             6523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-513-119902.cif
_cod_data_source_block           2
_cod_original_cell_volume        3512(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564048