Synthesis, characterization and olefin polymerization behaviors of phenylene-bridged bis-β-carbonylenamine binuclear titanium complexes
Luo, Derong; Zeng, Yi; Chen, Xiong; Xia, Ping; Xie, Guangyong; You, Qingliang; Zhang, Li; Li, Tingcheng; Li, Xiangdan; Zhang, Aiqing; RSC Advances 8 (2018) 6954–; doi:10.1039/C8RA00071A

data_7230149
_publ_section_title
;
 Synthesis, characterization and olefin polymerization behaviors of
 phenylene-bridged bis-\b-carbonylenamine binuclear titanium complexes
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              6954
_journal_paper_doi               10.1039/C8RA00071A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C38 H46 Cl6 N2 O2 S2 Ti2'
_chemical_formula_weight         935.39
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-11-22 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.118(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.572(3)
_cell_length_b                   14.833(3)
_cell_length_c                   18.032(3)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      47.558
_cell_measurement_theta_min      4.598
_cell_volume                     4721.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31859
_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         25.500
_diffrn_reflns_theta_min         1.154
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.112
_platon_squeeze_details
;
;
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1198P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5197
_reflns_number_total             8776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra00071a1.cif
_cod_data_source_block           dm15328
_cod_original_cell_volume        4721.4(14)
_cod_database_code               7230149
_shelxl_version_number           2013-4
_shelx_res_checksum              42444