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_4517650
_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         'C24 H21 Cl N4 O Ru, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C25.5 H24.5 Cl N4.5 O1.5 Ru'
_chemical_formula_weight         554.51
_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     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                 97.453(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.414(2)
_cell_length_b                   16.071(2)
_cell_length_c                   7.6248(11)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.23
_cell_volume                     2237.4(5)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.730
_diffrn_reflns_theta_min         1.688
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0940 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.8505. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0215P)^2^+1.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             5678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01204_si_005.cif
_cod_data_source_block           pot_rid_23_1
_cod_depositor_comments
'Adding full bibliography for 4517647--4517650.cif.'
_cod_original_formula_sum        'C25.50 H24.50 Cl N4.50 O1.50 Ru'
_cod_database_code               4517650
_shelx_shelxl_version_number     2017/1
_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. Uiso/Uaniso restraints and constraints
N1S \\sim C2S \\sim C3S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Others
 Fixed Sof: O1S(0.5) N1S(0.5) C1S(0.5) H1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
 H2SC(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) H3SC(0.5)
4.a Ternary CH refined with riding coordinates:
 C21(H21)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C1S(H1S)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C2S(H2SA,H2SB,
 H2SC), C3S(H3SA,H3SB,H3SC)
;
_shelx_res_checksum              5122
_shelx_hkl_checksum              40901
_olex2_submission_special_instructions 'No special instructions were received'