Isolation and Characterization of New Mono- and Polynuclear Complexes Formed in the Thermal Reaction of Ru3(CO)12with 1-(4-Tolyl)-3-phenylaminoprop-2-en-1-one
Osintseva, Svetlana V.; Dolgushin, Fedor M.; Shtel’tser, Nikolay A.; Petrovskii, Pavel V.; Peregudov, Alexander S.; Kreindlin, Arkadii Z.; Antipin, Mikhail Yu.; Organometallics 29 (2010) 1012–; doi:10.1021/om901109q

data_4067748
_publ_section_title
;
 Isolation and Characterization of New Mono- and Polynuclear Complexes
 Formed in the Thermal Reaction of Ru3(CO)12with
 1-(4-Tolyl)-3-phenylaminoprop-2-en-1-one
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1012
_journal_paper_doi               10.1021/om901109q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C24 H10 O15 Ru5'
_chemical_formula_sum            'C24 H10 O15 Ru5'
_chemical_formula_weight         1043.67
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.856(2)
_cell_angle_beta                 98.711(2)
_cell_angle_gamma                92.187(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9357(8)
_cell_length_b                   10.2097(10)
_cell_length_c                   16.7545(16)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.81
_cell_measurement_theta_min      2.18
_cell_volume                     1485.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19401
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.077
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                7105
_reflns_number_total             8647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901109q_si_001.cif
_cod_data_source_block           compl5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4067748