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_7035133
_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 H21 N2 O4 Ti'
_chemical_formula_sum            'C16 H21 N2 O4 Ti'
_chemical_formula_weight         353.25
_chemical_name_common
'Bis-(6-methyl pyridonate) Titanium di(ethoxide)'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_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                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   56.949(5)
_cell_length_b                   10.872(5)
_cell_length_c                   11.211(5)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.683
_cell_measurement_theta_min      2.634
_cell_volume                     6941(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.802
_diffrn_reflns_theta_min         1.430
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8296.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0368
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+11.8508P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.909
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                4596
_reflns_number_total             4952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01162k2.cif
_cod_data_source_block           ls371ortho-copy
_cod_depositor_comments
;
Adding full bibliography for 7035131--7035135.cif.

2018-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H84 N8 O16 Ti4'
_cod_original_formula_weight         1412.99
_cod_original_formula_moiety         '4(C16 H21 N2 O4 Ti)'
_cod_original_formula_units_Z            4
_cod_database_code               7035133
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C03(H03), C04(H04), C01(H01), C09(H09), C15(H15), C08(H08), C10(H10)
2.c Idealised Me refined as rotating group:
 C06(H06A,H06B,H06C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C)
;
_shelx_res_checksum              41605
_olex2_submission_special_instructions 'No special instructions were received'