Carbonyl-Carboxylato-Ruthenium Complexes Incorporating Diimine Ligands and Unexpected Cyclometalation of Carboxylate Ligands
Pauline Pearson; Christopher M. Kepert; Glen B. Deacon; Leone Spiccia; Andrew C. Warden; Brian W. Skelton; Allan H. White; Inorganic Chemistry 43 (2004) 683–691; doi:10.1021/ic0348401

data_4310410
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Carbonyl-Carboxylato-Ruthenium Complexes Incorporating Diimine Ligands
 and Unexpected Cyclometalation of Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              683
_journal_page_last               691
_journal_paper_doi               10.1021/ic0348401
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18.5 H19 Cl N2 O6 Ru'
_chemical_formula_weight         501.89
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             01-04-12
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 112.437(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.792(2)
_cell_length_b                   17.579(3)
_cell_length_c                   7.9150(10)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     2030.9(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_av_sigmaI/netI    .166
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17549
_diffrn_reflns_theta_max         34.24
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .941
_exptl_absorpt_correction_T_max  .82
_exptl_absorpt_correction_T_min  .61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .035
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.484
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .107
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .054
_refine_ls_wR_factor_ref         .048
_reflns_d_resolution_high        .632
_reflns_d_resolution_low         11.205
_reflns_Friedel_coverage         0
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -12
_reflns_number_gt                2580
_reflns_number_total             4213
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic0348401si20031112_114047_1.cif
_cod_data_source_block           gdpp2r
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_formula_sum        'C18.5 H19 Cl1 N2 O6 Ru1'
_cod_database_code               4310410