Synthesis and structures of tridentate β-diketiminato zinc phenoxides as catalysts for immortal ring-opening polymerization of l-lactide
Dai, Zhongran; Zhang, Jinjin; Gao, Yuan; Tang, Ning; Huang, Yong; Wu, Jincai; Catalysis Science & Technology 3 (2013) 3268–; doi:10.1039/c3cy00482a

data_1556380
_publ_section_title
;
 Synthesis and structures of tridentate \b-diketiminato zinc phenoxides as
 catalysts for immortal ring-opening polymerization of l-lactide
;
_journal_issue                   12
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3268
_journal_paper_doi               10.1039/c3cy00482a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C35 H47 N3 O Zn'
_chemical_formula_sum            'C35 H47 N3 O Zn'
_chemical_formula_weight         591.12
_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                92.804(4)
_cell_angle_beta                 92.129(4)
_cell_angle_gamma                92.212(4)
_cell_formula_units_Z            4
_cell_length_a                   10.8890(5)
_cell_length_b                   14.2911(7)
_cell_length_c                   20.7227(9)
_cell_measurement_reflns_used    4251
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.4347
_cell_measurement_theta_min      2.9488
_cell_volume                     3216.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source''
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2500
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                6982
_reflns_number_total             11197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cy00482a.txt
_cod_data_source_block           dzr3
_cod_depositor_comments
;

2022-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_moiety     'C70 H94 N6 O2 Zn2'
_cod_original_formula_sum        'C70 H94 N6 O2 Zn2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1182.25
_cod_database_code               1556380