Copolymerization of ε-Caprolactone andl-Lactide Catalyzed by Multinuclear Aluminum Complexes: An Immortal Approach
Li, Lei; Liu, Bo; Liu, Dongtao; Wu, Chunji; Li, Shihui; Liu, Bo; Cui, Dongmei; Organometallics 33 (2014) 6474–; doi:10.1021/om5008264

data_4084564
_publ_section_title
;
 Copolymerization of \e-Caprolactone andl-Lactide Catalyzed by
 Multinuclear Aluminum Complexes: An Immortal Approach
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6474
_journal_paper_doi               10.1021/om5008264
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C47 H66 Al2 N2 O2'
_chemical_formula_weight         744.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.4929(19)
_cell_length_b                   12.8964(8)
_cell_length_c                   24.6911(15)
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.28
_cell_volume                     9584.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27377
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9858
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.415
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8472
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+9.9736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                5473
_reflns_number_total             8472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5008264_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4084562--4084564.cif.
;
_cod_original_cell_volume        9584.8(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4084564