Chlorido{2-[(4-chlorophenyl)iminomethyl]pyridine-κ2 N,N′}(η6-toluene)ruthenium(II) hexafluoridophosphate
Gichumbi, Joel; Friedrich, Holger B.; Zamisa, Sizwe J.; IUCrData 10 (2025) x250103–; doi:10.1107/S2414314625001038

data_1574065
_publ_section_title
;
 Chlorido{2-[(4-chlorophenyl)iminomethyl]pyridine-\k2
 N,N&#x2032;}(\h6-toluene)ruthenium(II) hexafluoridophosphate
;
_journal_coeditor_code           BH4091
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x250103
_journal_paper_doi               10.1107/S2414314625001038
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Ru Cl (C7 H8) (C12 H9 Cl1 N2)] P F6'
_chemical_formula_moiety         'C19 H17 Cl2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C19 H17 Cl2 F6 N2 P Ru'
_chemical_formula_weight         590.28
_chemical_name_systematic
'Chlorido{2-[(4-chlorophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}(\h^6^-toluene)ruthenium(II) hexafluoridophosphate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.508(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4238(13)
_cell_length_b                   16.1528(14)
_cell_length_c                   18.2354(16)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.40
_cell_volume                     4226.8(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2010)
;
_computing_data_collection
;
SAINT (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Duo APEXII Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         1.419
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0305P)^2^+2.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7517
_reflns_number_total             10189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574065
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              8398
_shelx_res_checksum              96209