Carbon-Rich Ruthenium Allenylidene Complexes Bearing Heteroscorpionate Ligands
Strinitz, Frank; Tucher, Johannes; Januszewski, Johanna A.; Waterloo, Andreas R.; Stegner, Philipp; Förtsch, Sebastian; Hübner, Eike; Tykwinski, Rik R.; Burzlaff, Nicolai; Organometallics 33 (2014) 5129–; doi:10.1021/om5002777

data_4084746
_publ_section_title
;
 Carbon-Rich Ruthenium Allenylidene Complexes Bearing Heteroscorpionate
 Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5129
_journal_paper_doi               10.1021/om5002777
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H38 Cl N4 O3 P Ru'
_chemical_formula_sum            'C46 H38 Cl N4 O3 P Ru'
_chemical_formula_weight         862.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-06T11:26:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.010(8)
_cell_angle_beta                 98.019(5)
_cell_angle_gamma                98.291(5)
_cell_formula_units_Z            2
_cell_length_a                   12.1411(7)
_cell_length_b                   12.4107(11)
_cell_length_c                   14.8427(12)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_measurement_wavelength     0.71073
_cell_volume                     2185.4(3)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \f- and \w-rotations with 1.60 \% and 128 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31254
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         6.2
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.254
_platon_squeeze_details
;
The unit cell contains one hexane molecule which has been treated 
as a diffuse contribution to the overall scattering without specific 
atom positions by SQUEEZE/PLATON 
;
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.7391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                8005
_reflns_number_total             8938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5002777_si_002.cif
_cod_data_source_block           compound12b
_cod_database_code               4084746