Activated Zinc Complexes Supported by a Neutral, Phosphinimine-Containing Ligand: Synthesis and Efficacy for the Polymerization of Lactide
Wheaton, Craig A.; Ireland, Benjamin J.; Hayes, Paul G.; Organometallics 28 (2009) 1282–; doi:10.1021/om801034k

data_4068687
_publ_section_title
;
 Activated Zinc Complexes Supported by a Neutral, Phosphinimine-Containing
 Ligand: Synthesis and Efficacy for the Polymerization of Lactide
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1282
_journal_paper_doi               10.1021/om801034k
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C39 H39 F3 N O4 P S Zn'
_chemical_formula_weight         771.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.1590(10)
_cell_angle_beta                 83.3150(10)
_cell_angle_gamma                74.0350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6030(9)
_cell_length_b                   12.3790(12)
_cell_length_c                   16.7009(16)
_cell_measurement_temperature    173(2)
_cell_volume                     1842.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17771
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     1200
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0394P)^2^+0.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4859
_reflns_number_total             6479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801034k_si_001.cif
_cod_data_source_block           ph08034
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068687