Cytotoxicity and reactivity of a redox active 1,4-quinone-pyrazole compound and its Ru(II)-p-cymene complex
Purkait, Kallol; Mukherjee, Arindam; Inorganica Chimica Acta 502 (2020) 119361–; doi:10.1016/j.ica.2019.119361

data_1565536
_publ_section_title
;
 Cytotoxicity and reactivity of a redox active 1,4-quinone-pyrazole
 compound and its Ru(II)-p-cymene complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119361
_journal_paper_doi               10.1016/j.ica.2019.119361
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C26 H32 Cl N4 O2 Ru, F6 P'
_chemical_formula_sum            'C26 H32 Cl F6 N4 O2 P Ru'
_chemical_formula_weight         713.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 95.4630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7150(2)
_cell_length_b                   13.2905(2)
_cell_length_c                   18.5755(2)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0030
_cell_measurement_theta_min      3.5190
_cell_volume                     2879.04(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9160
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -16.00   14.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -      -18.1632  -99.0000  -30.0000 30

  2 omega   34.00   69.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -       20.0382 -178.0000   30.0000 35

  3 omega  -14.00   24.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -      -18.1632  -99.0000  150.0000 38

  4 omega  -53.00   47.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -       20.0382  -38.0000 -180.0000 100

  5 omega   54.00   92.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -       20.0382  178.0000  150.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0605252000
_diffrn_orient_matrix_UB_12      0.0006424000
_diffrn_orient_matrix_UB_13      -0.0074620000
_diffrn_orient_matrix_UB_21      0.0012966000
_diffrn_orient_matrix_UB_22      0.0531177000
_diffrn_orient_matrix_UB_23      -0.0035329000
_diffrn_orient_matrix_UB_31      0.0059801000
_diffrn_orient_matrix_UB_32      -0.0051220000
_diffrn_orient_matrix_UB_33      -0.0374550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Blocked shaped'
_exptl_crystal_F_000             1447.3
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+7.6644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4977
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119361.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C26 H32 Cl N4 O2 Ru, F6 P'
_cod_database_code               1565536
_chemical_oxdiff_formula         C26H32Cl1N4O2Ru1
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C8-O2 = O1-C11
 1.36 with sigma of 0.02
 C8-O2
 1.36 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(F3B) = Uiso(F3A)
Uiso(F6B) = Uiso(F6A)
Uiso(F4A) = Uiso(F4B)
Uiso(F5A) = Uiso(F5B)
4. Others
 Sof(F3B)=1-FVAR(1)
 Sof(F3A)=FVAR(1)
 Sof(F5B)=1-FVAR(2)
 Sof(F5A)=FVAR(2)
 Fixed Sof: F4B(0.33) F6B(0.33) F6A(0.33) F4A(0.33) F3(0.33) F4(0.33)
5.a Ternary CH refined with riding coordinates:
 C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C14(H14), C3(H3), C23(H23), C19(H19), C9(H9), C20(H20), C10(H10)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_shelx_res_checksum              88876
_shelx_hkl_checksum              9823
_olex2_submission_special_instructions 'No special instructions were received'