Binolate complexes of lithium, zinc, aluminium, and titanium; preparations, structures, and studies of lactide polymerization
Chisholm, Malcolm H.; Lin, Chu-Chieh; Gallucci, Judith C.; Ko, Bao-Tsan; Dalton Transactions  (2003) 406–; doi:10.1039/b211582b

data_7012519
_publ_section_title
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 Binolate complexes of lithium, zinc, aluminium, and titanium;
 preparations, structures, and studies of lactide polymerization
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              406
_journal_paper_doi               10.1039/b211582b
_journal_year                    2003
_chemical_formula_sum            'C34 H56 Al2 O3'
_chemical_formula_weight         566.75
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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-93
_cell_angle_alpha                101.212(1)
_cell_angle_beta                 103.271(1)
_cell_angle_gamma                105.798(1)
_cell_formula_units_Z            4
_cell_length_a                   13.2489(1)
_cell_length_b                   14.5356(2)
_cell_length_c                   19.8429(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3441.51(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52871
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       'rectangular chunk'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         12146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_obs          0.0537
_refine_ls_shift/esd_max         -0.017
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+2.4287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1444
_refine_ls_wR_factor_obs         0.1281
_reflns_number_observed          8931
_reflns_number_total             12146
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b211582b.txt
_cod_data_source_block           Chisholm1000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+2.4287P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+2.4287P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3441.50(7)
_cod_original_sg_symbol_H-M      P1bar
_cod_database_code               7012519