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_4066916
_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            'C41 H63 Cl7 Ga N O P2 Ru'
_chemical_formula_weight         1066.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.093(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.713(2)
_cell_length_b                   22.239(5)
_cell_length_c                   20.945(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4912.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89312
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0545P)^2^+9.9422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                7344
_reflns_number_total             9098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100707a_si_003.cif
_cod_data_source_block           mb042_0m
_cod_original_cell_volume        4912.9(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4066916