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_4517649
_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         'C34 H35 Cl3 N4 O Ru2, 1.5(C H4 O1)'
_chemical_formula_sum            'C35.5 H41 Cl3 N4 O2.5 Ru2'
_chemical_formula_weight         872.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 123.3950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.0106(13)
_cell_length_b                   12.5712(5)
_cell_length_c                   20.0181(8)
_cell_measurement_reflns_used    8692
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.36
_cell_volume                     7145.7(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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.733
_diffrn_reflns_theta_min         1.772
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0550 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9156. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0351P)^2^+12.0947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5479
_reflns_number_total             6810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01204_si_004.cif
_cod_data_source_block           potm292
_cod_depositor_comments
'Adding full bibliography for 4517647--4517650.cif.'
_cod_original_formula_sum        'C35.50 H41 Cl3 N4 O2.50 Ru2'
_cod_database_code               4517649
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.732
_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 C(H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O1S-C1S = O5S-C2S = O3S-C2S = O4S-C2S
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O4S) = Uiso(O3S) = Uiso(O5S)
4. Others
 Fixed Sof: O5S(0.33333) O4S(0.33333) O3S(0.33333) H2SA(0.33333) H2SB(0.33333)
 H2SC(0.33333) H2SF(0.33333) H2SE(0.33333) H2SD(0.33333) H2SI(0.33333)
 H2SG(0.33333) H2SH(0.33333) O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C31(H31)
5.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), C26(H26), C27(H27), C29(H29), C30(H30)
5.c Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C2S(H2SF,H2SE,H2SD), C2S(H2SI,H2SG,H2SH)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C1S(H1SA,H1SB,H1SC)
;
_shelx_res_checksum              76813
_shelx_hkl_checksum              55812
_olex2_submission_special_instructions 'No special instructions were received'