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_4068686
_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            'C40 H38 F3 N O4 P S'
_chemical_formula_weight         716.74
_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                77.0560(10)
_cell_angle_beta                 88.6580(10)
_cell_angle_gamma                87.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2135(5)
_cell_length_b                   10.9472(6)
_cell_length_c                   18.2092(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1787.61(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17259
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0577P)^2^+1.3182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                5673
_reflns_number_total             6284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801034k_si_001.cif
_cod_data_source_block           ph08030
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068686