Comparing a series of 8-quinolinolato complexes of aluminium, titanium and zinc as initiators for the ring-opening polymerization of rac-lactide.
Bakewell, Clare; Fateh-Iravani, Giovanna; Beh, Daniel W.; Myers, Dominic; Tabthong, Sittichoke; Hormnirun, Pimpa; White, Andrew J. P.; Long, Nicholas; Williams, Charlotte K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12326–12337; doi:10.1039/c5dt00192g

data_7034298
_publ_section_title
;
 Comparing a series of 8-quinolinolato complexes of aluminium, titanium
 and zinc as initiators for the ring-opening polymerization of
 rac-lactide.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12326
_journal_page_last               12337
_journal_paper_doi               10.1039/c5dt00192g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H39 N3 O3 Zn3, C7 H8'
_chemical_formula_sum            'C43 H47 N3 O3 Zn3'
_chemical_formula_weight         849.94
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                80.956(4)
_cell_angle_beta                 69.131(4)
_cell_angle_gamma                78.832(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8656(5)
_cell_length_b                   12.3476(6)
_cell_length_c                   14.4868(7)
_cell_measurement_reflns_used    3539
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.7840
_cell_measurement_theta_min      2.5370
_cell_volume                     1936.66(17)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11176
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.691
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       blocks
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6378
_reflns_number_total             7619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00192g2.cif
_cod_data_source_block           Zn-D
_cod_depositor_comments
'Adding full bibliography for 7034296--7034298.cif.'
_cod_original_cell_volume        1936.67(17)
_cod_database_code               7034298
_shelxl_version_number           2013-4