Reversible substrate activation and catalysis at an intact metal-metal bond using a redox-active supporting ligand.
Steiman, Talia J.; Uyeda, Christopher; Journal of the American Chemical Society 137 (2015) 6104–6110; doi:10.1021/jacs.5b03092

data_4123782
_publ_section_title
;
 Reversible substrate activation and catalysis at an intact metal-metal
 bond using a redox-active supporting ligand.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6104
_journal_page_last               6110
_journal_paper_doi               10.1021/jacs.5b03092
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C48 H56 N4 Ni2 Si1'
_chemical_formula_sum            'C48 H56 N4 Ni2 Si'
_chemical_formula_weight         834.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.481(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.029(2)
_cell_length_b                   14.9549(6)
_cell_length_c                   22.436(2)
_cell_measurement_reflns_used    26683
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.477
_cell_measurement_theta_min      5.586
_cell_volume                     8689.8(11)
_computing_cell_refinement       'Crystal Clear(Rigaku 2001)'
_computing_data_collection       'Crystal Clear(Rigaku 2001)'
_computing_data_reduction        'Crystal Clear(Rigaku 2001)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not 
cusp data but mostly high angle data.
;
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.1844
_diffrn_reflns_laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26683
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.477
_diffrn_reflns_theta_min         5.586
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crystal Clear (Rigaku, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3304
_reflns_number_total             7764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03092_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        8689.7(11)
_cod_database_code               4123782
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.017
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              3505
_shelx_hkl_checksum              86317