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_4348849
_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         'C30 H46 N2 O2 Zn1'
_chemical_formula_sum            'C30 H46 N2 O2 Zn'
_chemical_formula_weight         532.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 98.095(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2510(16)
_cell_length_b                   17.559(3)
_cell_length_c                   17.356(3)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.37
_cell_volume                     2791.2(8)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         30.152
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+1.3097P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7493
_reflns_number_total             8209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01722_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H46 N2 O2 Zn1'
_cod_database_code               4348849
_shelx_estimated_absorpt_t_min   0.6720
_shelx_estimated_absorpt_t_max   0.7460
_shelxl_version_number           2012-9
_shelx_res_checksum              99056
_shelx_hkl_checksum              39730