Alkene Insertions into a Ru‒PR2 Bond
Burton, Krista M. E.; Pantazis, Dimitrios A.; Belli, Roman G.; McDonald, Robert; Rosenberg, Lisa; Organometallics 35 (2016) 3970–; doi:10.1021/acs.organomet.6b00757

data_4089136
_publ_section_title
;
 Alkene Insertions into a Ru--PR2 Bond
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              3970
_journal_paper_doi               10.1021/acs.organomet.6b00757
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C47 H52 P2 Ru'
_chemical_formula_sum            'C47 H52 P2 Ru'
_chemical_formula_weight         779.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.3409(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6811(13)
_cell_length_b                   13.3276(12)
_cell_length_c                   20.0712(18)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.21
_cell_volume                     3875.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+1.8779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8176
_reflns_number_total             8912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00757_si_003.cif
_cod_data_source_block           syn-3b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4089136
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.877
_shelx_res_checksum              84150
_shelx_hkl_checksum              42258