Experimental and Computational Characterization of the Transition State for C‒X Bimetallic Oxidative Addition at a Cu‒Fe Reaction Center
Karunananda, Malkanthi K.; Parmelee, Sean R.; Waldhart, Greyson W.; Mankad, Neal P.; Organometallics 34 (2015) 3857–; doi:10.1021/acs.organomet.5b00476

data_4086103
_publ_section_title
;
 Experimental and Computational Characterization of the Transition State
 for C--X Bimetallic Oxidative Addition at a Cu--Fe Reaction Center
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3857
_journal_paper_doi               10.1021/acs.organomet.5b00476
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C41 H49 Ag Fe N2 O2'
_chemical_formula_weight         765.54
_chemical_name_common            gww_3_21_tol_pent
_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   geom
_cell_angle_alpha                105.930(5)
_cell_angle_beta                 91.422(5)
_cell_angle_gamma                112.251(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0703(14)
_cell_length_b                   12.6379(16)
_cell_length_c                   17.354(3)
_cell_measurement_reflns_used    4568
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      25.8710
_cell_measurement_theta_min      2.3653
_cell_volume                     1945.0(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21642
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+3.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                5276
_reflns_number_total             7929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00476_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4086103--4086104.cif.'
_cod_database_code               4086103