Structural and mechanistic studies of bis(phenolato)amine zinc(II) catalysts for the polymerization of epsilon-caprolactone.
Silvernail, Carter M.; Yao, Letitia J.; Hill, Lyndal M. R.; Hillmyer, Marc A.; Tolman, William B.; Inorganic chemistry 46 (2007) 6565–6574; doi:10.1021/ic700581s

data_4339231
_publ_section_title
;
 Structural and mechanistic studies of bis(phenolato)amine zinc(II)
 catalysts for the polymerization of epsilon-caprolactone.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6565
_journal_page_last               6574
_journal_paper_doi               10.1021/ic700581s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C79H110N2O4Zn2, (C7H8)2'
_chemical_formula_sum            'C100 H134 N2 O4 Zn2'
_chemical_formula_weight         1558.83
_chemical_name_systematic
;
methylamino-N,N-bis(2-methylene-4-adamantyl-6-tert-butyl-
phenolato) zinc(II) dimer, (4)
;
_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                84.4704(13)
_cell_angle_beta                 69.2801(12)
_cell_angle_gamma                70.5606(12)
_cell_formula_units_Z            2
_cell_length_a                   15.6058(11)
_cell_length_b                   15.9189(12)
_cell_length_c                   19.5961(14)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    173(2)
_cell_volume                     4292.5(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28152
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         14903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0537P)^2^+1.0378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                10529
_reflns_number_total             14903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cifs.cif
_cod_data_source_block           06128t
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339231