Probing the Dynamics and Reactivity of a Stereochemically Nonrigid Cp*Ru(H)(κ2-P,Carbene) Complex
Rankin, Matthew A.; MacLean, Darren F.; McDonald, Robert; Ferguson, Michael J.; Lumsden, Michael D.; Stradiotto, Mark; Organometallics 28 (2009) 74–; doi:10.1021/om800761c

data_4068369
_publ_section_title
;
 Probing the Dynamics and Reactivity of a Stereochemically Nonrigid
 Cp*Ru(H)(\k2-P,Carbene) Complex
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              74
_journal_paper_doi               10.1021/om800761c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C39 H52 N P Ru Si'
_chemical_formula_sum            'C39 H52 N P Ru Si'
_chemical_formula_weight         694.95
_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                 114.777(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4510(17)
_cell_length_b                   32.927(4)
_cell_length_c                   11.0385(16)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      11.08
_cell_measurement_theta_min      10.28
_cell_volume                     3448.9(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3623
_reflns_number_total             6022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800761c_si_001.cif
_cod_data_source_block           dal0616
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3448.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4068369