Exceptionally high lactide polymerization activity of zirconium complexes with bridged diketiminate ligands.
El-Zoghbi, Ibrahim; Whitehorne, Todd J. J.; Schaper, Frank; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9376–9387; doi:10.1039/c2dt31761c

data_7022118
_publ_section_title
;
 Exceptionally high lactide polymerization activity of zirconium complexes
 with bridged diketiminate ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9376
_journal_page_last               9387
_journal_paper_doi               10.1039/c2dt31761c
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C36 H54 N6 Zr'
_chemical_formula_sum            'C36 H54 N6 Zr'
_chemical_formula_weight         662.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 112.8420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5065(3)
_cell_length_b                   11.7278(2)
_cell_length_c                   17.2506(4)
_cell_measurement_reflns_used    9335
_cell_measurement_temperature    200
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      2.78
_cell_volume                     3450.46(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 6000 / Nonius FR591'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22047
_diffrn_reflns_theta_full        72.56
_diffrn_reflns_theta_max         72.56
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.701245
_exptl_absorpt_correction_T_min  0.542796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00245(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0491P)^2^+1.9476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3338
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31761c.txt
_cod_data_source_block           todd16
_cod_original_cell_volume        3450.46(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7022118