Reactions of Zinc Dialkyls with (Perfluorophenyl)boron Compounds: Alkylzinc Cation Formation vs C6F5Transfer
Walker, Dennis A.; Woodman, Timothy J.; Hughes, David L.; Bochmann, Manfred; Organometallics 20 (2001) 3772–; doi:10.1021/om0103557

data_4077359
_publ_section_title
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 Reactions of Zinc Dialkyls with (Perfluorophenyl)boron Compounds:&#x00A0;
 Alkylzinc Cation Formation vs C6F5Transfer
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_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3772
_journal_paper_doi               10.1021/om0103557
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C14 H35 O3 Zn, C24 B F20'
_chemical_formula_structural     '[ZnEt(OEt2)3][B(C6F5)4]'
_chemical_formula_sum            'C38 H35 B F20 O3 Zn'
_chemical_formula_weight         995.84
_chemical_name_common            DW3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     'automated Patterson'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.25(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.824(1)
_cell_length_b                   15.947(1)
_cell_length_c                   18.037(1)
_cell_measurement_temperature    140(2)
_cell_volume                     4049.4(5)
_computing_cell_refinement       'DENZO (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)''
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22855
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.736
_exptl_crystal_colour            'clear, colourless'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       plates
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          'ca 0.4'
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.53P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_obs         0.0890
_reflns_number_observed          5735
_reflns_number_total             7018
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            om0103557.cif
_cod_data_source_block           dw3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.53P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.53P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4049.4(4)
_cod_original_sg_symbol_H-M      'P 21 / c  (no. 14)'
_cod_database_code               4077359