Ruthenium(II)‒carbonyl complexes containing two <i>N</i>-monodentate 1,8-naphthyridine ligands: active catalysis in transfer hydrogenation reactions
Guajardo, Juana; Ibañez, Andrés; Guerchais, Veronique; Vega, Andrés; Moya, Sergio; Aguirre, Pedro; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014201

data_2021322
_publ_section_title
;
 Ruthenium(II)--carbonyl complexes containing two <i>N</i>-monodentate
 1,8-naphthyridine ligands: active catalysis in transfer hydrogenation
 reactions
;
_journal_coeditor_code           LF3077
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014201
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ru Cl2 (C15 H12 N2 O)2 (C O)2]'
_chemical_formula_moiety         'C32 H24 Cl2 N4 O4 Ru'
_chemical_formula_sum            'C32 H24 Cl2 N4 O4 Ru'
_chemical_formula_weight         700.52
_chemical_name_systematic
<i>cis</i>-Dicarbonyldichloridobis[2-(4-methoxyphenyl)-1,8-naphthyridine-\k<i>N</i>^8^]ruthenium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.707(2)
_cell_angle_beta                 105.555(2)
_cell_angle_gamma                116.417(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8018(15)
_cell_length_b                   11.6708(16)
_cell_length_c                   14.248(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.865
_cell_measurement_theta_min      4.464
_cell_volume                     1514.1(4)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.994
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0470P)^2^+0.1027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4861
_reflns_number_total             5886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3077sup1.cif
_cod_data_source_block           Ru_A
_cod_database_code               2021322
_shelx_hkl_checksum              21244
_shelx_res_checksum              38369
_cod_database_fobs_code 2021322