Ruthenium Alkylidene Complexes of Chelating Amine Ligands
Occhipinti, Giovanni; Bjørsvik, Hans-René; Törnroos, Karl Wilhelm; Jensen, Vidar R.; Organometallics 26 (2007) 5803–; doi:10.1021/om070219n

data_4073284
_publ_section_title
;
 Ruthenium Alkylidene Complexes of Chelating Amine Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5803
_journal_paper_doi               10.1021/om070219n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C45 H54 N3 O6 P Ru'
_chemical_formula_sum            'C45 H54 N3 O6 P Ru'
_chemical_formula_weight         864.95
_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                 92.588(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.083(3)
_cell_length_b                   25.022(3)
_cell_length_c                   20.657(3)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.405
_cell_volume                     13984(3)
_computing_cell_refinement
;
Bruker AXS Inc. (2007). SAINT, version 7.41A, Bruker AXS Inc., 
Madison, Wisconsin, USA.
;
_computing_data_collection
;
Bruker AXS Inc. (2007). APEX 2 Version 2.1-4. Bruker AXS Inc., 
Madison, Wisconsin, USA.
;
_computing_data_reduction
;
Bruker AXS Inc. (2007). SAINT, version 7.41A, Bruker AXS Inc., 
Madison, Wisconsin, USA.
;
_computing_molecular_graphics
;
Farrugia, L. J. (1997). ORTEP-3,  J. Appl. Cryst. 30, 565. 
;
_computing_publication_material
;
Bruker AXS Inc. (2003). SHELXTL. Version 6.14. Bruker AXS Inc., 
Madison, Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
G\"ottingen, Germany.
;
_computing_structure_solution
;     
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
G\"ottingen, Germany. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker-AXS Platinum 135 CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'MICROSTAR micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3787
_diffrn_reflns_av_sigmaI/netI    0.2678
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            262833
_diffrn_reflns_theta_full        64.48
_diffrn_reflns_theta_max         64.48
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2006). SADABS. Version 2006/1. University of 
G\"ottingen, Germany.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.012
_platon_squeeze_details
;
;
_refine_diff_density_max         0.474
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         20688
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1967
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                7773
_reflns_number_total             20688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om070219n-file004.cif
_cod_data_source_block           Compound10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4073284