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_7035135
_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         'C16 H24 N4 O2 Ti'
_chemical_formula_sum            'C16 H24 N4 O2 Ti'
_chemical_formula_weight         352.29
_chemical_name_common
'Bis-(6-methyl pyridonate) Titanium di(dimethylamido)'
_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             2014-09-16
_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                82.246(4)
_cell_angle_beta                 74.710(4)
_cell_angle_gamma                62.042(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9799(6)
_cell_length_b                   9.3730(6)
_cell_length_c                   12.3255(8)
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.638
_cell_measurement_theta_min      4.921
_cell_volume                     883.83(11)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18546
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0418P)^2^+0.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                3498
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01162k2.cif
_cod_data_source_block           ls369_0m
_cod_depositor_comments
'Adding full bibliography for 7035131--7035135.cif.'
_cod_original_cell_volume        883.83(10)
_cod_database_code               7035135
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.03) H04(0.03) H08(0.029) H09(0.034) H02(0.026) H15A(0.036)
 H15B(0.036) H15C(0.036) H03(0.03) H16A(0.036) H16B(0.036) H16C(0.036)
 H13A(0.042) H13B(0.042) H13C(0.042) H06A(0.04) H06B(0.04) H06C(0.04)
 H12A(0.041) H12B(0.041) H12C(0.041) H14A(0.04) H14B(0.04) H14C(0.04)
 Fixed X: H10(-0.094) H04(0.4288) H08(-0.3165) H09(-0.3374) H02(0.6929)
 H15A(0.3625) H15B(0.222) H15C(0.1663) H03(0.6716) H16A(0.214) H16B(0.3159)
 H16C(0.4134) H13A(0.2626) H13B(0.4194) H13C(0.3747) H06A(0.1479) H06B(0.1493)
 H06C(0.0511) H12A(0.2889) H12B(0.2089) H12C(0.3107) H14A(0.1114) H14B(-0.0008)
 H14C(-0.003)
 Fixed Y: H10(0.0276) H04(-0.1872) H08(0.4128) H09(0.2179) H02(-0.1246)
 H15A(0.4525) H15B(0.3933) H15C(0.578) H03(-0.2858) H16A(0.7268) H16B(0.6392)
 H16C(0.6118) H13A(0.4259) H13B(0.3207) H13C(0.5013) H06A(0.1943) H06B(0.025)
 H06C(0.1465) H12A(0.0582) H12B(-0.0603) H12C(-0.0742) H14A(0.7145)
 H14B(0.6709) H14C(0.6359)
 Fixed Z: H10(0.6464) H04(0.9881) H08(0.8464) H09(0.7625) H02(0.6828)
 H15A(0.9451) H15B(0.9571) H15C(0.9632) H03(0.8393) H16A(0.799) H16B(0.6836)
 H16C(0.7788) H13A(0.4277) H13B(0.4836) H13C(0.4503) H06A(1.0477) H06B(1.0688)
 H06C(0.9815) H12A(0.532) H12B(0.5376) H12C(0.6273) H14A(0.5531) H14B(0.6599)
 H14C(0.5397)
;
_olex2_submission_special_instructions 'No special instructions were received'