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_7035131
_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         'C20 H24 N4 O3 Ti1'
_chemical_formula_sum            'C20 H24 N4 O3 Ti'
_chemical_formula_weight         416.33
_chemical_name_common
'Tris-(6-methyl pyridonate)-Titanium dimethylamido'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.229(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   15.541(5)
_cell_length_b                   15.777(5)
_cell_length_c                   17.710(5)
_cell_measurement_reflns_used    48423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.632
_cell_measurement_theta_min      5.348
_cell_volume                     3990(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47362
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.219
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+4.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                9283
_reflns_number_total             11864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01162k2.cif
_cod_data_source_block           mo_ls365_0m
_cod_depositor_comments
'Adding full bibliography for 7035131--7035135.cif.'
_cod_database_code               7035131
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H14(0.021) H10(0.023) H38A(0.03) H38B(0.03) H38C(0.03) H18A(0.03)
 H18B(0.03) H18C(0.03) H02(0.024) H22(0.026) H15(0.024) H26A(0.037) H26B(0.037)
 H26C(0.037) H36(0.022) H24(0.025) H16(0.023) H39A(0.036) H39B(0.036)
 H39C(0.036) H08(0.023) H35(0.024) H34(0.023) H19A(0.042) H19B(0.042)
 H19C(0.042) H09(0.024) H28(0.031) H30(0.032) H12A(0.032) H12B(0.032)
 H12C(0.032) H23(0.029) H04(0.025) H20A(0.042) H20B(0.042) H20C(0.042)
 H06A(0.038) H06B(0.038) H06C(0.038) H40A(0.04) H40B(0.04) H40C(0.04)
 H03(0.026) H29(0.037) H32A(0.046) H32B(0.046) H32C(0.046)
 Fixed X: H14(0.2657) H10(0.3602) H38A(0.4886) H38B(0.4084) H38C(0.4132) H18A(-
 0.0033) H18B(0.0825) H18C(0.0531) H02(-0.2414) H22(0.7416) H15(0.2958)
 H26A(0.4258) H26B(0.5003) H26C(0.463) H36(0.2769) H24(0.6395) H16(0.2055)
 H39A(0.6368) H39B(0.6047) H39C(0.5608) H08(0.1325) H35(0.1909) H34(0.2278)
 H19A(-0.1236) H19B(-0.0744) H19C(-0.0409) H09(0.2852) H28(0.4216) H30(0.1775)
 H12A(0.2537) H12B(0.3468) H12C(0.328) H23(0.7569) H04(-0.1677) H20A(0.0647)
 H20B(0.0781) H20C(-0.0176) H06A(0.0512) H06B(-0.0299) H06C(-0.0031)
 H40A(0.4531) H40B(0.4247) H40C(0.5241) H03(-0.2716) H29(0.273) H32A(0.2464)
 H32B(0.1548) H32C(0.1967)
 Fixed Y: H14(0.1667) H10(-0.1413) H38A(0.3755) H38B(0.4312) H38C(0.334)
 H18A(0.2102) H18B(0.2314) H18C(0.1368) H02(0.1447) H22(0.322) H15(0.2729)
 H26A(0.3078) H26B(0.2885) H26C(0.2152) H36(0.4575) H24(0.3635) H16(0.2869)
 H39A(0.0187) H39B(0.0509) H39C(-0.0317) H08(-0.1112) H35(0.4226) H34(0.3023)
 H19A(-0.143) H19B(-0.1354) H19C(-0.2039) H09(-0.1579) H28(0.0496) H30(-0.0003)
 H12A(-0.0653) H12B(-0.1053) H12C(-0.0081) H23(0.3814) H04(0.2316) H20A(-
 0.1656) H20B(-0.0698) H20C(-0.1149) H06A(0.1636) H06B(0.1804) H06C(0.0872)
 H40A(-0.021) H40B(0.0685) H40C(0.0314) H03(0.2296) H29(-0.0111) H32A(0.0504)
 H32B(0.0412) H32C(0.1313)
 Fixed Z: H14(0.7992) H10(1.0136) H38A(0.5765) H38B(0.5142) H38C(0.4978)
 H18A(0.9302) H18B(1.0118) H18C(0.9882) H02(0.7532) H22(0.7825) H15(0.8961)
 H26A(0.8583) H26B(0.9468) H26C(0.8823) H36(0.5498) H24(0.9554) H16(0.9732)
 H39A(0.7801) H39B(0.6894) H39C(0.7084) H08(1.0659) H35(0.628) H34(0.7086)
 H19A(0.7083) H19B(0.8042) H19C(0.7577) H09(1.103) H28(0.4373) H30(0.4568)
 H12A(0.8114) H12B(0.874) H12C(0.8777) H23(0.9073) H04(0.5737) H20A(0.6976)
 H20B(0.6813) H20C(0.6318) H06A(0.6475) H06B(0.5617) H06C(0.5928) H40A(0.7739)
 H40B(0.7949) H40C(0.8472) H03(0.6385) H29(0.3848) H32A(0.6563) H32B(0.5766)
 H32C(0.607)
;
_olex2_submission_special_instructions 'No special instructions were received'