Thienyl-Substituted Allenylideneruthenium(II) Complexes: Synthesis, Spectroscopic Characterization, and Electrochemical Studies
Koutsantonis, George A.; Schauer, Phil A.; Skelton, Brian W.; Organometallics 30 (2011) 2680–; doi:10.1021/om200030n

data_4064301
_publ_section_title
;
 Thienyl-Substituted Allenylideneruthenium(II) Complexes: Synthesis,
 Spectroscopic Characterization, and Electrochemical Studies
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2680
_journal_paper_doi               10.1021/om200030n
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C61 H48 Cl P4 Ru S2, F6 P'
_chemical_formula_sum            'C61 H48 Cl F6 P5 Ru S2'
_chemical_formula_weight         1250.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-11-13T13:42:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.632(2)
_cell_length_b                   17.7540(10)
_cell_length_c                   17.587(2)
_cell_measurement_reflns_used    56431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4986
_cell_measurement_theta_min      2.5679
_cell_volume                     5505.4(9)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
 Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0131035671
_diffrn_orient_matrix_UB_12      0.0306719529
_diffrn_orient_matrix_UB_13      -0.0225948134
_diffrn_orient_matrix_UB_21      0.0067336648
_diffrn_orient_matrix_UB_22      0.0218391122
_diffrn_orient_matrix_UB_23      0.0330040436
_diffrn_orient_matrix_UB_31      0.0374914348
_diffrn_orient_matrix_UB_32      -0.0146825824
_diffrn_orient_matrix_UB_33      0.0019578607
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            199306
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.273
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         10107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+3.3817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                6456
_reflns_number_total             10107
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om200030n_si_001.cif
_cod_data_source_block           gk201
_cod_database_code               4064301