Half-Sandwich Ruthenium-Phosphine Complexes with Pentadienyl and Oxo- and Azapentadienyl Ligands
Reyna-Madrigal, Amira; Moreno-Gurrola, Anabel; Perez-Camacho, Odilia; Navarro-Clemente, M. Elena; Juárez-Saavedra, Patricia; Leyva-Ramirez, Marco A.; Arif, Atta M.; Ernst, Richard D.; Paz-Sandoval, M. Angeles; Organometallics 31 (2012) 7125–; doi:10.1021/om300657z

data_4079300
_publ_section_title
;
 Half-Sandwich Ruthenium-Phosphine Complexes with Pentadienyl and Oxo- and
 Azapentadienyl Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7125
_journal_paper_doi               10.1021/om300657z
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H37 Cl1 P2 Ru1'
_chemical_formula_sum            'C37 H37 Cl P2 Ru'
_chemical_formula_weight         680.13
_chemical_name_common            ' compound 6 '
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-04-27T12:13:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.1290(10)
_cell_angle_beta                 101.132(2)
_cell_angle_gamma                109.474(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8512(2)
_cell_length_b                   9.9517(3)
_cell_length_c                   17.5270(5)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     1572.14(8)
_computing_cell_refinement       'hkl2000 software (Enraf-Nonius, 2000)'
_computing_data_collection       'hkl2000 software (Enraf-Nonius, 2000)'
_computing_data_reduction        'WinGx (Ferrugia Louis, 2000)'
_computing_molecular_graphics    'WinGx (Ferrugia Louis, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf-Nonius CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.133773E-1
_diffrn_orient_matrix_UB_12      0.567699E-1
_diffrn_orient_matrix_UB_13      -0.44555E-1
_diffrn_orient_matrix_UB_21      0.679572E-1
_diffrn_orient_matrix_UB_22      0.870958E-1
_diffrn_orient_matrix_UB_23      0.03795
_diffrn_orient_matrix_UB_31      0.863034E-1
_diffrn_orient_matrix_UB_32      -0.283494E-1
_diffrn_orient_matrix_UB_33      -0.55742E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27665
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0333P)^2^+1.3805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                5783
_reflns_number_total             7128
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300657z_si_008.cif
_cod_data_source_block           apami21
_cod_original_cell_volume        1572.14(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079300