Cationic Zinc Enolates as Highly Active Catalysts for Acrylate Polymerization
Logan E. Garner; Hongping Zhu; Mark L. Hlavinka; John R. Hagadorn; Eugene Y.-X. Chen; Journal of the American Chemical Society 128 (2006) 14822–14823; doi:10.1021/ja066401h

data_4111123
_publ_section_title
;
 Cationic Zinc Enolates as Highly Active Catalysts for Acrylate
 Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14822
_journal_page_last               14823
_journal_paper_doi               10.1021/ja066401h
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C59.35 H60.15 B F15 N4 O3 Zn2'
_chemical_formula_weight         1304.01
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 113.3840(10)
_cell_angle_gamma                98.152(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0040(3)
_cell_length_b                   15.6990(6)
_cell_length_c                   16.6964(4)
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.46
_cell_volume                     3023.03(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1465
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99182
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       plate
_exptl_crystal_F_000             1337
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         22872
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                10350
_reflns_number_total             22872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066401hsi20060904_055910.cif
_cod_data_source_block           ec37a
_cod_original_cell_volume        3023.03(15)
_cod_database_code               4111123