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_4073283
_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         'C20 H17 N3 O6, C4 H8 O'
_chemical_formula_sum            'C24 H25 N3 O7'
_chemical_formula_weight         467.47
_chemical_name_systematic
; 
2,2'-[(phenylimino)bis(methylene)]bis(4-nitrophenol)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.0680(10)
_cell_angle_beta                 96.7810(10)
_cell_angle_gamma                101.8450(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9396(3)
_cell_length_b                   11.3515(4)
_cell_length_c                   11.7548(4)
_cell_measurement_reflns_used    12088
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.20
_cell_volume                     1095.58(7)
_computing_cell_refinement
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2001). SAINT, version 6.02a, 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 (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      123(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16670
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  28h
_diffrn_standards_number         225
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.3040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4918
_reflns_number_total             5570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om070219n-file003.cif
_cod_data_source_block           Compound8
_cod_original_cell_volume        1095.57(7)
_cod_database_code               4073283