Titanium complexes with octahedral geometry chelated by salen ligands adopting β-cis configuration for the ring-opening polymerisation of lactide
Gao, Bo; Li, Xiang; Duan, Ranlong; Pang, Xuan; New J. Chem. 39 (2015) 2404–; doi:10.1039/C4NJ02266A

data_7054631
_publ_section_title
;
 Titanium complexes with octahedral geometry chelated by salen ligands
 adopting \b-cis configuration for the ring-opening polymerisation of
 lactide
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              2404
_journal_paper_doi               10.1039/C4NJ02266A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C41 H66 N2 O4 Ti'
_chemical_formula_sum            'C41 H66 N2 O4 Ti'
_chemical_formula_weight         698.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2014-12-05 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.579(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4300(12)
_cell_length_b                   26.165(2)
_cell_length_c                   21.2458(15)
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.20
_cell_volume                     8797.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26021
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker (2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7789
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+0.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                5244
_reflns_number_total             7789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4nj02266a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7054631.cif.
;
_cod_original_cell_volume        8797.7(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7054631