Cyclometalated ruthenium complexes from naturally occurring quinones: Studies on their photophysical features, computational details and trypanocidal activity
Souza, Clayton; Silva, Rafaela; Fernandes, Philipe; Souza Filho, Jose D.; Duarte, Hélio Anderson; Araujo, Maria Helena; Simone, Carlos; de Castro, Solange; Menna-Barreto, Rubem F. S.; Demicheli, Cynthia; da Silva Júnior, Eufrânio N.; New J. Chem. 41 (2017) 3723–3731; doi:10.1039/C7NJ00379J

data_7056064
_publ_section_title
;
 Cyclometalated ruthenium complexes from naturally occurring quinones:
 Studies on their photophysical features, computational details and
 trypanocidal activity
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              3723
_journal_page_last               3731
_journal_paper_doi               10.1039/C7NJ00379J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C49 H39 F12 N9 O P2 Ru'
_chemical_formula_weight         1160.90
_chemical_name_systematic
'Cyclometalated ruthenium complexes from naturally occurring quinones: Studies on their photophysical features, computational details and trypanocidal activity?'
_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
_audit_creation_method           'manual editing of SHELXL97.CIF'
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.5210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9980(3)
_cell_length_b                   17.7660(4)
_cell_length_c                   24.1930(5)
_cell_measurement_reflns_used    25687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.55
_cell_volume                     4812.63(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images,thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.717
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0540
_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^)+(0.1035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6595
_reflns_number_total             11002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00379j2.cif
_cod_data_source_block           Ru_complex
_cod_database_code               7056064
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15409