Single electron transfer (SET) activity of the dialkyl-amido sodium zincate [(TMEDA)*Na(m-TMP)(m-tBu)Zn(tBu)] towards TEMPO and chalcone
David Armstrong; Liam Balloch; James Crawford; Ben Fleming; Lorna Hogg; A.R. Kennedy; Jan Klett; Stuart Robertson; Samantha Orr; Charles T. O'Hara; Chem. Commun. 48 (2012) 1541–; doi:10.1039/c1cc12869h

data_7107263
_publ_section_title
;
 Single electron transfer (SET) activity of the dialkyl-amido sodium
 zincate [(TMEDA)*Na(m-TMP)(m-tBu)Zn(tBu)] towards TEMPO and chalcone
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              1541
_journal_paper_doi               10.1039/c1cc12869h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C28 H61 N4 Na O Zn'
_chemical_formula_weight         558.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.010(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3607(4)
_cell_length_b                   13.0692(4)
_cell_length_c                   28.9589(8)
_cell_measurement_reflns_used    19588
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.91
_cell_volume                     6506.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.112
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            121087
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+5.6620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                6834
_reflns_number_total             9475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc12869h.txt
_cod_data_source_block           grem298
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107263