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_4123783
_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         'C40 H56 N4 Ni2 Si1'
_chemical_formula_sum            'C40 H56 N4 Ni2 Si'
_chemical_formula_weight         738.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                77.782(2)
_cell_angle_beta                 86.567(4)
_cell_angle_gamma                77.599(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3360(5)
_cell_length_b                   14.5421(5)
_cell_length_c                   16.3083(6)
_cell_measurement_reflns_used    22611
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.309
_cell_measurement_theta_min      5.809
_cell_volume                     1886.87(15)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Crystal Clear(Rigaku 2001)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_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 0.909
_diffrn_measured_fraction_theta_max 0.873
_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.
Also the use of HKL3000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total.
;
_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  0.038
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22611
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.309
_diffrn_reflns_theta_min         5.809
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       chunk
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0573P)^2^+1.5677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6077
_reflns_number_total             6505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03092_si_002.cif
_cod_data_source_block           2-Et
_cod_database_code               4123783
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20353
_shelx_hkl_checksum              79135