(2,2′-Bipyridyl)(η6-p-cymene)iodidoruthenium(II) hexafluoridophosphate
Kelani, Monsuru T.; Muller, Alfred; Lammertsma, Koop; IUCrData 8 (2023) x230392–; doi:10.1107/S2414314623003929

data_1569175
_publ_section_title
;
 (2,2&#x2032;-Bipyridyl)(\h6-p-cymene)iodidoruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           ZL4053
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x230392
_journal_paper_doi               10.1107/S2414314623003929
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Ru I (C10 H14) (C10 H8 N2)] P F6'
_chemical_formula_moiety         'C20 H22 F6 I N2 P Ru +, F6 P -'
_chemical_formula_sum            'C20 H22 F6 I N2 P Ru'
_chemical_formula_weight         663.33
_chemical_name_systematic
;
(2,2'-Bipyridyl)(\h^6^-<i>p</i>-cymene)iodidoruthenium(II)
hexafluoridophosphate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.046(2)
_cell_angle_beta                 82.838(2)
_cell_angle_gamma                88.953(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3020(8)
_cell_length_b                   10.4068(9)
_cell_length_c                   12.0732(11)
_cell_measurement_reflns_used    6634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.21
_cell_volume                     1156.80(18)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO'
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0330
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41246
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         1.962
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.666
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_method
;
SHELXL (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.7508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3595
_reflns_number_total             4700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4053.cif
_cod_data_source_block           I
_cod_database_code               1569175
_shelx_hkl_checksum              51386
_shelx_res_checksum              58212