Synthesis and structural characterization of ruthenium(II) hydrido carbonyl triphenylphosphine α-diimine complexes with derivatives of 2,2'-bipyridine.
Wysocki, Waldemar; Karczmarzyk, Zbigniew; Kamecka, Anna; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625004619

data_2312871
_publ_section_title
;
 Synthesis and structural characterization of ruthenium(II) hydrido
 carbonyl triphenylphosphine &#x3b1;-diimine complexes with derivatives of
 2,2'-bipyridine.
;
_journal_coeditor_code           DG3074
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625004619
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Ru (H) (C18 H12 N2) (C18 H15 P)2 (C O)] P F6'
_chemical_formula_sum            'C55 H43 F6 N2 O P3 Ru'
_chemical_formula_weight         1055.89
_chemical_name_systematic
;(2,2'-Biquinoline)carbonylhydridobis(triphenylphosphane)ruthenium(II)
hexaflurophosphate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 84.56(3)
_cell_angle_gamma                86.20(3)
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_cell_length_b                   12.480(3)
_cell_length_c                   16.788(3)
_cell_measurement_reflns_used    6167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      2.1380
_cell_volume                     2398.9(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'KM-4 CCD four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.885
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2015)
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.553
_refine_ls_extinction_coef       0.0071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.3425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                8743
_reflns_number_total             10751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3074sup1.cif
_cod_data_source_block           Rubq
_cod_original_cell_volume        2398.8(8)
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_shelx_res_checksum              30359
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