Lewis Acid Induced β-Elimination from a Nickelalactone: Efforts toward Acrylate Production from CO2and Ethylene
Jin, Dong; Schmeier, Timothy J.; Williard, Paul G.; Hazari, Nilay; Bernskoetter, Wesley H.; Organometallics 32 (2013) 2152–; doi:10.1021/om400025h

data_4080483
_publ_section_title
;
 Lewis Acid Induced \b-Elimination from a Nickelalactone: Efforts toward
 Acrylate Production from CO2and Ethylene
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2152
_journal_paper_doi               10.1021/om400025h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C59 H42 B F15 Fe Ni O3 P2'
_chemical_formula_weight         1271.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.228(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4775(19)
_cell_length_b                   23.346(3)
_cell_length_c                   17.540(3)
_cell_measurement_temperature    148(2)
_cell_volume                     5447.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41536
_diffrn_reflns_theta_full        18.32
_diffrn_reflns_theta_max         18.32
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8741
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+15.0259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2874
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400025h_si_001.cif
_cod_data_source_block           wb25may12_0m
_cod_original_cell_volume        5447.5(13)
_cod_database_code               4080483