Titanium pyridonates for the homo- and copolymerization of rac-lactide and ε-caprolactone.
Gilmour, Damon J.; Webster, Ruth L.; Perry, Mitchell R.; Schafer, Laurel L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12411–12419; doi:10.1039/c5dt01162k

data_7035134
_publ_section_title
;
 Titanium pyridonates for the homo- and copolymerization of rac-lactide
 and \e-caprolactone.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12411
_journal_page_last               12419
_journal_paper_doi               10.1039/c5dt01162k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H25 N3 O4 Ti'
_chemical_formula_sum            'C21 H25 N3 O4 Ti'
_chemical_formula_weight         431.34
_chemical_name_common
'Tris-(6-methyl pyridonate) Titanium isopropoxide'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                77.274(5)
_cell_angle_beta                 84.853(5)
_cell_angle_gamma                80.899(5)
_cell_formula_units_Z            2
_cell_length_a                   8.742(5)
_cell_length_b                   8.895(5)
_cell_length_c                   14.240(5)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.631
_cell_measurement_theta_min      4.743
_cell_volume                     1064.8(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32693
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+1.3124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5418
_reflns_number_total             6294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01162k2.cif
_cod_data_source_block           mo_ls367_0m
_cod_depositor_comments
'Adding full bibliography for 7035131--7035135.cif.'
_cod_original_cell_volume        1064.7(9)
_cod_database_code               7035134
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H04(0.02) H14(0.021) H03(0.021) H02(0.018) H10(0.025) H16(0.025)
 H19(0.027) H15(0.025) H08(0.022) H12A(0.035) H12B(0.035) H12C(0.035)
 H06A(0.029) H06B(0.029) H06C(0.029) H09(0.025) H21A(0.053) H21B(0.053)
 H21C(0.053) H18A(0.043) H18B(0.043) H18C(0.043) H20A(0.064) H20B(0.064)
 H20C(0.064)
 Fixed X: H04(-0.0143) H14(0.1503) H03(0.1697) H02(0.3607) H10(0.5067) H16(-
 0.1745) H19(0.5923) H15(0.002) H08(0.1253) H12A(0.6712) H12B(0.6568)
 H12C(0.5652) H06A(-0.0928) H06B(-0.1332) H06C(-0.0002) H09(0.2927)
 H21A(0.6693) H21B(0.7858) H21C(0.7184) H18A(-0.3237) H18B(-0.2892) H18C(-
 0.1911) H20A(0.4217) H20B(0.5957) H20C(0.4932)
 Fixed Y: H04(0.2551) H14(0.5503) H03(0.3774) H02(0.4815) H10(-0.1977)
 H16(0.9164) H19(0.4705) H15(0.7079) H08(-0.0281) H12A(0.1225) H12B(-0.0202)
 H12C(0.144) H06A(0.2846) H06B(0.1922) H06C(0.1199) H09(-0.2381) H21A(0.5303)
 H21B(0.5198) H21C(0.3708) H18A(0.9645) H18B(1.0723) H18C(1.0683) H20A(0.708)
 H20B(0.7346) H20C(0.7424)
 Fixed Z: H04(1.1102) H14(0.5506) H03(1.1615) H02(1.0524) H10(0.8767)
 H16(0.4632) H19(0.5635) H15(0.4283) H08(0.7258) H12A(0.8362) H12B(0.9219)
 H12C(0.9285) H06A(0.8744) H06B(0.9785) H06C(0.9134) H09(0.8046) H21A(0.7384)
 H21B(0.649) H21C(0.7066) H18A(0.6759) H18B(0.5757) H18C(0.6634) H20A(0.5476)
 H20B(0.5411) H20C(0.6365)
;
_shelx_res_checksum              44977
_olex2_submission_special_instructions 'No special instructions were received'