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_7706270
_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 H29 Ir N3 O S, F6 P'
_chemical_formula_sum            'C21 H29 F6 Ir N3 O P S'
_chemical_formula_weight         708.70
_chemical_name_systematic
;
[(1-Methyl-1H-imidazole-\kN3)(1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(\h5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)] 
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     direct
_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                93.7892(5)
_cell_angle_beta                 97.5756(5)
_cell_angle_gamma                90.7492(5)
_cell_formula_units_Z            4
_cell_length_a                   8.77040(10)
_cell_length_b                   16.4092(2)
_cell_length_c                   18.0771(3)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.739
_cell_volume                     2572.60(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      300
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            137892
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.466
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0626 before and 0.0448 after correction. 
The Ratio of minimum to maximum transmission is 0.8384. 
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    1.830
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+2.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8833
_reflns_number_total             9400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03165h2.cif
_cod_data_source_block           pewa011a_p-1
_cod_database_code               7706270
_shelx_estimated_absorpt_t_max   0.704
_shelx_estimated_absorpt_t_min   0.564