Titanium and zirconium complexes bearing new tridentate [OSO] bisphenolato-based ligands: synthesis, characterization and catalytic properties for alkene polymerization.
Song, Tingting; He, Jianghao; Liang, Liwei; Liu, Ning; Li, Feng; Tong, Xiaobo; Mu, Xiaoyue; Mu, Ying; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13719–13731; doi:10.1039/c9dt03225h

data_7700935
_publ_section_title
;
 Titanium and zirconium complexes bearing new tridentate [OSO]
 bisphenolato-based ligands: synthesis, characterization and catalytic
 properties for alkene polymerization.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13719
_journal_page_last               13731
_journal_paper_doi               10.1039/c9dt03225h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C30 H44 Cl3 O2 S Ti, C6 H16 N, C H2 Cl2'
_chemical_formula_sum            'C37 H62 Cl5 N O2 S Ti'
_chemical_formula_weight         810.08
_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   mixed
_audit_creation_date             2019-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-08 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.126(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5858(11)
_cell_length_b                   18.7525(11)
_cell_length_c                   17.3122(12)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.36
_cell_volume                     4835.5(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72041
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+14.6507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6843
_reflns_number_total             8565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03225h2.cif
_cod_data_source_block           stt_sq
_cod_depositor_comments
'Adding full bibliography for 7700933--7700935.cif.'
_cod_database_code               7700935
_shelx_shelxl_version_number     2014/7
_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:
 C8(H8A,H8B), C7(H7A,H7B), C35(H35A,H35B), C33(H33A,H33B), C31(H31A,H31B),
 C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C3(H3), C12(H12)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C25(H25A,H25B,
 H25C), C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C22(H22A,
 H22B,H22C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_shelx_res_checksum              77824
_shelx_fab_checksum              96086
_olex2_submission_special_instructions 'No special instructions were received'