Revelation of the Difference between Arylzinc Reagents Prepared from Aryl Grignard and Aryllithium Reagents Respectively: Kinetic and Structural Features
Liqun Jin; Chao Liu; Jing Liu; Fang Hu; Yu Lan; Andrei S. Batsanov; Judith A. K. Howard; Todd B. Marder; Aiwen Lei; Journal of the American Chemical Society 131 (2009) 16656–16657; doi:10.1021/ja908198d

data_4105398
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Revelation of the Difference between Arylzinc Reagents Prepared from Aryl
 Grignard and Aryllithium Reagents Respectively: Kinetic and Structural
 Features
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16656
_journal_page_last               16657
_journal_paper_doi               10.1021/ja908198d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C21.42 H36.51 Br0.65 Cl2.44 Mg O4 Zn'
_chemical_formula_weight         586.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.863(2)
_cell_length_b                   10.4843(17)
_cell_length_c                   16.936(3)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.29
_cell_volume                     2598.0(8)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area detector'
_diffrn_measurement_method       '\w 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  0.1512
_diffrn_reflns_av_sigmaI/netI    0.1882
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1213
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0674P)^2^+6.3838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                2038
_reflns_number_total             4575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja908198d_si_001_2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2597.9(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4105398