Quinoline-para-quinones and metals: coordination-assisted formation of quinoline-ortho-quinones.
Kubanik, Mario; Lam, Nelson Y. S.; Holtkamp, Hannah U.; Söhnel, Tilo; Anderson, Robert F.; Jamieson, Stephen M. F.; Hartinger, Christian G.; Chemical communications (Cambridge, England) 54 (2018) 992–995; doi:10.1039/c7cc09478g

data_7121131
_publ_section_title
;
 Quinoline-para-quinones and metals: coordination-assisted formation of
 quinoline-ortho-quinones.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              992
_journal_page_last               995
_journal_paper_doi               10.1039/c7cc09478g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C19 H17 Cl2 N O3 Ru, C H2 Cl2'
_chemical_formula_sum            'C20 H19 Cl4 N O3 Ru'
_chemical_formula_weight         564.36
_chemical_name_systematic
;
Chlorido(7-chloro-8-hydroxyquinolinolato-5,6-dione-?N1,?O8)(?6-p-cymene)ruthenium(II)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.782(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6343(5)
_cell_length_b                   21.1270(9)
_cell_length_c                   19.5934(10)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.112
_cell_measurement_theta_min      3.215
_cell_volume                     4324.4(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47848
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.431
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0627 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.7552.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             2257
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0234P)^2^+37.6563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6730
_reflns_number_total             8462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09478g2.cif
_cod_data_source_block           maku059_0m_2
_cod_depositor_comments
'Adding full bibliography for 7121127--7121131.cif.'
_cod_database_code               7121131
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              51115