Introducing <i>N</i>-, <i>P</i>-, and <i>S</i>-donor leaving groups: an investigation of the chemical and biological properties of ruthenium, rhodium and iridium thiopyridone piano stool complexes.
Harringer, Sophia; Wernitznig, Debora; Gajic, Natalie; Diridl, Andreas; Wenisch, Dominik; Hejl, Michaela; Jakupec, Michael A.; Theiner, Sarah; Koellensperger, Gunda; Kandioller, Wolfgang; Keppler, Bernhard K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15693–15711; doi:10.1039/d0dt03165h

data_7706261
_publ_section_title
;
 Introducing <i>N</i>-, <i>P</i>-, and <i>S</i>-donor leaving groups: an
 investigation of the chemical and biological properties of ruthenium,
 rhodium and iridium thiopyridone piano stool complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15693
_journal_page_last               15711
_journal_paper_doi               10.1039/d0dt03165h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H28 N3 O Ru S, F6 P'
_chemical_formula_sum            'C21 H28 F6 N3 O P Ru S'
_chemical_formula_weight         616.56
_chemical_name_systematic
;
[(1-Methyl-1H-imidazole-\kN3)(1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(\h6-p-cymene)ruthenium(II)] hexafluorophosphate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                74.3060(9)
_cell_angle_beta                 77.5332(9)
_cell_angle_gamma                87.8246(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5074(2)
_cell_length_b                   10.0971(3)
_cell_length_c                   13.5952(4)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.026
_cell_measurement_theta_min      2.267
_cell_volume                     1226.53(6)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.266
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0586 before and 0.0479 after correction. 
The Ratio of minimum to maximum transmission is 0.9221. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0505P)^2^+6.4440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4311
_reflns_number_total             4483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03165h2.cif
_cod_data_source_block           soha090_p-1
_cod_database_code               7706261
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.875