A mechanochemical strategy for oxidative addition: remarkable yields and stereoselectivity in the halogenation of organometallic Re(i) complexes
Hernández, José G.; Macdonald, Neil A. J.; Mottillo, Cristina; Butler, Ian S.; Friščić, Tomislav; Green Chemistry 16 (2014) 1087–; doi:10.1039/c3gc42104j

data_7214124
_publ_section_title
;
 A mechanochemical strategy for oxidative addition: remarkable yields and
 stereoselectivity in the halogenation of organometallic Re(i) complexes
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1087
_journal_paper_doi               10.1039/c3gc42104j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C7 H5 Cl2 O2 Re'
_chemical_formula_sum            'C7 H5 Cl2 O2 Re'
_chemical_formula_weight         378.21
_chemical_name_common            lat-CpRe(CO)2Cl2
_chemical_name_systematic
;
 lat-cyclopentadienyldichlorodicarbonyl Re(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.9320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2456(9)
_cell_length_b                   12.2155(17)
_cell_length_c                   6.2656(9)
_cell_measurement_reflns_used    4509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.34
_cell_volume                     457.30(11)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_min         3.336
_exptl_absorpt_coefficient_mu    13.822
_exptl_absorpt_correction_T_max  0.3066
_exptl_absorpt_correction_T_min  0.0656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_description       Plates
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+0.6872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1102
_reflns_number_total             1115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3gc42104j.txt
_cod_data_source_block           lat-CpRe(CO)2Cl2
_cod_database_code               7214124
_shelxl_version_number           2013-4
_shelx_res_checksum              22298
_shelx_hkl_checksum              68254