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_1565535
_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         'C16 H16 N4 O2'
_chemical_formula_sum            'C16 H16 N4 O2'
_chemical_formula_weight         296.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.729(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5718(7)
_cell_length_b                   13.3508(9)
_cell_length_c                   13.0090(7)
_cell_measurement_reflns_used    1162
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3150
_cell_measurement_theta_min      2.8060
_cell_volume                     1485.60(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   30.00  101.00   1.0000   17.2500
omega____ theta____ kappa____ phi______ frames
    -       27.3512   57.0000    0.0000 71

  2 omega  -43.00   71.00   1.0000   17.2500
omega____ theta____ kappa____ phi______ frames
    -       27.3512  -38.0000 -150.0000 114

  3 omega   12.00   80.00   1.0000   17.2500
omega____ theta____ kappa____ phi______ frames
    -       27.3512  -99.0000 -180.0000 68
;
_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      -0.0322936000
_diffrn_orient_matrix_UB_12      0.0084882000
_diffrn_orient_matrix_UB_13      0.0481147000
_diffrn_orient_matrix_UB_21      -0.0762175000
_diffrn_orient_matrix_UB_22      -0.0006587000
_diffrn_orient_matrix_UB_23      -0.0247098000
_diffrn_orient_matrix_UB_31      -0.0043233000
_diffrn_orient_matrix_UB_32      -0.0524169000
_diffrn_orient_matrix_UB_33      0.0080646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2739
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.828
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       'Rod shaped'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3256
_exptl_crystal_size_mid          0.3021
_exptl_crystal_size_min          0.1065
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+1.3759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1277
_reflns_number_total             1520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119361.cif
_cod_data_source_block           L2
_cod_original_cell_volume        1485.60(17)
_cod_database_code               1565535
_chemical_oxdiff_formula         'C16 H16 N4 O2'
_reflns_odcompleteness_completeness 99.87
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              33004
_shelx_hkl_checksum              59247
_olex2_date_sample_data_collection 2014-09-18
_olex2_submission_special_instructions 'No special instructions were received'