Insertion of CO2into the Ru−C Bonds ofcis-andtrans-Ru(dmpe)2Me2(dmpe = Me2PCH2CH2PMe2)
Allen, Olivia R.; Dalgarno, Scott J.; Field, Leslie D.; Jensen, Paul; Willis, Anthony C.; Organometallics 28 (2009) 2385–; doi:10.1021/om801184k

data_4068970
_publ_section_title
;
 Insertion of CO2into the Ru&#x2212;C Bonds
 ofcis-andtrans-Ru(dmpe)2Me2(dmpe = Me2PCH2CH2PMe2)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2385
_journal_paper_doi               10.1021/om801184k
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C14 H36 O2 P4 Ru'
_chemical_formula_weight         461.38
_chemical_name_common            OA572
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1167(8)
_cell_length_b                   8.9490(5)
_cell_length_c                   28.1916(14)
_cell_measurement_temperature    100(2)
_cell_volume                     4318.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex 2'
_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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.1581
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64311
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                4372
_reflns_number_total             8284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801184k_si_001.cif
_cod_data_source_block           MonoP
_cod_depositor_comments
;

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H72 O4 P8 Ru2'
_cod_original_formula_weight         922.76
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4068970