Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.
Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew; Acta crystallographica. Section C, Structural chemistry 80 (2024) 319–330; doi:10.1107/S2053229624005898

data_2312527
_publ_section_title
;
 Synthesis and structural characterizations of three
 carbonyl(&#x3b1;-diimine)hydrido(triphenylphosphine)ruthenium(II)
 complexes with derivatives of 1,10-phenanthroline.
;
_journal_coeditor_code           YD3043
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              319
_journal_page_last               330
_journal_paper_doi               10.1107/S2053229624005898
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ru H (C12 H8 N2) (C18 H15 P)2 (C O)] P F6'
_chemical_formula_moiety         'C49 H39 N2 O P2 Ru +, F6 P -'
_chemical_formula_sum            'C49 H39 F6 N2 O P3 Ru'
_chemical_formula_weight         979.80
_chemical_name_systematic
'Carbonylhydrido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>)bis(triphenylphosphane-\k<i>P</i>)ruthenium(II) hexafluoridophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.528(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5442(6)
_cell_length_b                   21.1741(13)
_cell_length_c                   21.9326(13)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6730
_cell_measurement_theta_min      2.0870
_cell_volume                     4854.6(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'KM4 CCD four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23138
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.690
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         11206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0467P)^2^+2.6156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                6576
_reflns_number_total             11206
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_Ruphen
_cod_depositor_comments
'Adding full bibliography for 2312527--2312529.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312527
_cod_database_fobs_code          2312527
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