The Role of Nitrogen Donors in Zinc Catalysts for Lactide Ring-Opening Polymerization.
Ebrahimi, Tannaz; Mamleeva, Emiliya; Yu, Insun; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa; Inorganic chemistry 55 (2016) 9445–9453; doi:10.1021/acs.inorgchem.6b01722

data_4348848
_publ_section_title
;
 The Role of Nitrogen Donors in Zinc Catalysts for Lactide Ring-Opening
 Polymerization.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9445
_journal_page_last               9453
_journal_paper_doi               10.1021/acs.inorgchem.6b01722
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C35 H46 N2 O Zn'
_chemical_formula_sum            'C35 H46 N2 O Zn'
_chemical_formula_weight         576.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                67.192(6)
_cell_angle_beta                 81.571(7)
_cell_angle_gamma                74.512(6)
_cell_formula_units_Z            2
_cell_length_a                   8.698(3)
_cell_length_b                   13.248(4)
_cell_length_c                   14.936(5)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.43
_cell_volume                     1527.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 DUO'
_diffrn_measurement_method       'area detector'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            37176
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                6820
_reflns_number_total             7914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01722_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1527.1(8)
_cod_database_code               4348848