Neutral Ruthenium Carbene Complexes bearing N,N,O Heteroscorpionate Ligands: Syntheses and Activity in Metathesis Reactions
Kopf, Henning; Holzberger, Bastian; Pietraszuk, Cezary; Hübner, Eike; Burzlaff, Nicolai; Organometallics 27 (2008) 5894–; doi:10.1021/om8006129

data_4072149
_publ_section_title
;
 Neutral Ruthenium Carbene Complexes bearing N,N,O Heteroscorpionate
 Ligands: Syntheses and Activity in Metathesis Reactions
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5894
_journal_paper_doi               10.1021/om8006129
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C37 H36 Cl N4 O2 P Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H40 Cl5 N4 O2 P Ru'
_chemical_formula_weight         906.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-05-19T21:04:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.278(3)
_cell_length_b                   18.997(4)
_cell_length_c                   16.217(3)
_cell_measurement_reflns_used    47225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      1.66
_cell_volume                     3984.3(17)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40591
_diffrn_reflns_theta_full        23.69
_diffrn_reflns_theta_max         23.69
_diffrn_reflns_theta_min         3.33
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                4258
_reflns_number_total             5923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006129_si_001.cif
_cod_data_source_block           compound9a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4072149