Ruthenium Styryl Complexes with Ligands Derived from 2-Hydroxy- and 2-Mercaptopyridine and 2-Hydroxy- and 2-Mercaptoquinoline
Abdel-Rahman, Obadah S.; Maurer, Jörg; Záliš, Stanislav; Winter, Rainer F.; Organometallics 34 (2015) 3611–; doi:10.1021/acs.organomet.5b00401

data_4086084
_publ_section_title
;
 Ruthenium Styryl Complexes with Ligands Derived from 2-Hydroxy- and
 2-Mercaptopyridine and 2-Hydroxy- and 2-Mercaptoquinoline
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3611
_journal_paper_doi               10.1021/acs.organomet.5b00401
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C34 H54 N2 O3 P2 Ru'
_chemical_formula_sum            'C34 H54 N2 O3 P2 Ru'
_chemical_formula_weight         701.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.720(3)
_cell_length_b                   20.513(4)
_cell_length_c                   23.998(8)
_cell_measurement_reflns_used    42002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.49
_cell_volume                     7122(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1837
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            101856
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+12.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                9782
_reflns_number_total             15174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00401_si_002.cif
_cod_data_source_block           obada4
_cod_depositor_comments
'Adding full bibliography for 4086081--4086085.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4086084