Mild Photochemical Tethering of [RuCl2(η6-arene)P*] Complexes with P-Stereogenic 2-Biphenylylphosphines
Navarro, Miquel; Vidal, Diego; Clavero, Pau; Grabulosa, Arnald; Muller, Guillermo; Organometallics 34 (2015) 973–; doi:10.1021/acs.organomet.5b00018

data_4087369
_publ_section_title
;
 Mild Photochemical Tethering of [RuCl2(\h6-arene)P*] Complexes with
 P-Stereogenic 2-Biphenylylphosphines
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              973
_journal_paper_doi               10.1021/acs.organomet.5b00018
_journal_volume                  34
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C31 H27 Cl2 O3 P Ru'
_chemical_formula_sum            'C31 H27 Cl2 O3 P Ru'
_chemical_formula_weight         650.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3413(3)
_cell_length_b                   16.4175(6)
_cell_length_c                   22.5377(8)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.48
_cell_volume                     2716.37(18)
_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-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21112
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.481
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       red
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
; 
 Flack x determined using 2734 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+3.0035P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6424
_reflns_number_total             6656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00018_si_002.cif
_cod_data_source_block           26g
_cod_database_code               4087369