Interconversion of Ruthenium-O(CH2CH2PCy2)2Alkylidene and Alkylidyne Hydride Complexes
Boone, Michael P.; Brown, Christopher C.; Ancelet, Travis A.; Stephan, Douglas W.; Organometallics 29 (2010) 4369–; doi:10.1021/om100707a

data_4066915
_publ_section_title
;
 Interconversion of Ruthenium-O(CH2CH2PCy2)2Alkylidene and Alkylidyne
 Hydride Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4369
_journal_paper_doi               10.1021/om100707a
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C36 H60 Br5 Cl2 Ga O P2 Ru'
_chemical_formula_weight         1212.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.177(10)
_cell_length_b                   18.222(6)
_cell_length_c                   9.131(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4688(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39028
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.366
_exptl_absorpt_correction_T_max  0.3848
_exptl_absorpt_correction_T_min  0.3472
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+15.9536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                3602
_reflns_number_total             5528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100707a_si_003.cif
_cod_data_source_block           sad
_cod_original_cell_volume        4689(3)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4066915