Arene-Ruthenium(II) Complexes Containing 11<i>H</i>-Indeno[1,2-<i>b</i>]quinoxalin-11-one Derivatives and Tryptanthrin-6-oxime: Synthesis, Characterization, Cytotoxicity, and Catalytic Transfer Hydrogenation of Aryl Ketones.
Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Sukhikh, Taisiya S.; Gushchin, Artem L.; Ivanov, Alexander Yu; Tennikova, Tatiana B.; Sharoyko, Vladimir V.; Baykov, Sergey V.; Benassi, Enrico; Potapov, Andrei S.; ACS omega 5 (2020) 11167–11179; doi:10.1021/acsomega.0c01204

data_4517648
_publ_section_title
;
 Arene-Ruthenium(II) Complexes Containing
 11<i>H</i>-Indeno[1,2-<i>b</i>]quinoxalin-11-one Derivatives and
 Tryptanthrin-6-oxime: Synthesis, Characterization, Cytotoxicity, and
 Catalytic Transfer Hydrogenation of Aryl Ketones.
;
_journal_issue                   19
_journal_name_full               'ACS omega'
_journal_page_first              11167
_journal_page_last               11179
_journal_paper_doi               10.1021/acsomega.0c01204
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C25 H22 Cl N3 O Ru'
_chemical_formula_sum            'C25 H22 Cl N3 O Ru'
_chemical_formula_weight         516.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.968(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3365(10)
_cell_length_b                   8.0892(6)
_cell_length_c                   17.0781(14)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.39
_cell_volume                     2113.6(3)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.726
_diffrn_reflns_theta_min         1.726
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0482 before and 0.0413 after correction. The Ratio of minimum to maximum transmission is 0.9067. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.2769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4827
_reflns_number_total             5460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01204_si_002.cif
_cod_data_source_block           pot_010
_cod_depositor_comments
'Adding full bibliography for 4517647--4517650.cif.'
_cod_database_code               4517648
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.878
_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 Ternary CH refined with riding coordinates:
 C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              1414
_shelx_hkl_checksum              54817
_olex2_submission_special_instructions 'No special instructions were received'