Δ-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-κ2 N,O 1](1,10-phenanthroline-κ2 N,N′)ruthenium(III) hexafluoridophosphate
Kelani, Monsuru T.; Muller, Alfred; Lammertsma, Koop; IUCrData 9 (2024) x240893–; doi:10.1107/S2414314624008939

data_1572653
_publ_section_title
;
 \D-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-\k2 N,O
 1](1,10-phenanthroline-\k2 N,N&#x2032;)ruthenium(III)
 hexafluoridophosphate
;
_journal_coeditor_code           WM4221
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x240893
_journal_paper_doi               10.1107/S2414314624008939
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Ru (C12 H14 N O2)2 (C12 H8 N2)] P F6'
_chemical_formula_moiety         'C36 H36 N4 O4 Ru +, F6 P -'
_chemical_formula_sum            'C36 H36 F6 N4 O4 P Ru'
_chemical_formula_weight         834.73
_chemical_name_systematic
'\D-Bis[(<i>S</i>)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>^1^](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')ruthenium(III) hexafluoridophosphate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3094(13)
_cell_length_b                   15.3094(13)
_cell_length_c                   15.315(2)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.30
_cell_volume                     3589.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         1.881
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.410
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1296 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3564
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4221.cif
_cod_data_source_block           I
_cod_original_cell_volume        3589.5(8)
_cod_database_code               1572653
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.800
_shelx_hkl_checksum              78111
_shelx_res_checksum              79859