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_4086085
_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         'C37 H54 F3 N O P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C38 H56 Cl2 F3 N O P2 Ru S'
_chemical_formula_weight         865.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.19(3)
_cell_angle_beta                 85.91(3)
_cell_angle_gamma                86.66(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5181(19)
_cell_length_b                   12.048(2)
_cell_length_c                   17.701(4)
_cell_measurement_reflns_used    34123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.65
_cell_volume                     2007.8(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28542
_diffrn_reflns_theta_full        26.86
_diffrn_reflns_theta_max         26.86
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.6568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                6954
_reflns_number_total             8492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00401_si_002.cif
_cod_data_source_block           obada5
_cod_depositor_comments
'Adding full bibliography for 4086081--4086085.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086085