Synthesis of N,N,O-chelate zinc and aluminum complexes and their catalysis in the ring-opening polymerization of ε-caprolactone and rac-lactide.
Kong, Wei-Li; Chai, Zuo-Yun; Wang, Zhong-Xia; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14470–14480; doi:10.1039/c4dt01364f

data_7031517
_publ_section_title
;
 Synthesis of N,N,O-chelate zinc and aluminum complexes and their
 catalysis in the ring-opening polymerization of \e-caprolactone and
 rac-lactide.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14470
_journal_page_last               14480
_journal_paper_doi               10.1039/c4dt01364f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H42 N6 O2 Zn2'
_chemical_formula_weight         769.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
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_symmetry_space_group_name_Hall  '-I 4ad'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.1147(18)
_cell_length_b                   19.1147(18)
_cell_length_c                   41.280(4)
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_cell_measurement_theta_max      15.955
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_cell_volume                     15083(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            31590
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.7608
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.2436
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                1663
_reflns_number_total             6653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01364f2.cif
_cod_data_source_block           101211b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031517--7031520.cif.
;
_cod_original_cell_volume        15082(2)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7031517