Reactivity of the Electron-Rich Allenylidene−Ruthenium Complexes [Cp*Ru{CCC(R)Ph}(dippe)][BPh4] (R = H, Ph). X-Ray Crystal Structure of a Novel Dicationic Ruthenium Carbyne (Cp* = C5Me5; dippe = 1,2-bis(diisopropylphosphine)ethane)
Bustelo, Emilio; Jiménez-Tenorio, Manuel; Mereiter, Kurt; Puerta, M. Carmen; Valerga, Pedro; Organometallics 21 (2002) 1903–; doi:10.1021/om0110538

data_4076756
_publ_section_title
;
 Reactivity of the Electron-Rich Allenylidene&#x2212;Ruthenium Complexes
 [Cp*Ru{CCC(R)Ph}(dippe)][BPh4] (R = H, Ph). X-Ray Crystal Structure of a
 Novel Dicationic Ruthenium Carbyne (Cp* = C5Me5; dippe =
 1,2-bis(diisopropylphosphine)ethane)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1903
_journal_paper_doi               10.1021/om0110538
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C42 H60 N2 P2 Ru'
_chemical_formula_sum            'C42 H60 N2 P2 Ru'
_chemical_formula_weight         755.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.42(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.851(3)
_cell_length_b                   10.557(3)
_cell_length_c                   37.831(9)
_cell_measurement_reflns_used    7565
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     3916.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL97 (G.M. Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
'Bruker SMART 3-circle with CCD area detector'
_diffrn_measurement_method       '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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            49626
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type
'semi-empirical from equivalents (SADABS2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+5.9645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                10484
_reflns_number_total             10958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0110538.cif
_cod_data_source_block           (13)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076756