Facile synthesis of a dimeric titanium(iv) complex with terminal TiO moieties and its application as a catalyst for the cycloaddition reaction of CO2to epoxides
Kim, Hyejin; Choi, Sung Ho; Ahn, Duseong; Kim, Yoseph; Ryu, Ji Yeon; Lee, Junseong; Kim, Youngjo; RSC Adv. 6 (2016) 97800–; doi:10.1039/C6RA23255H

data_7226803
_publ_section_title
;
 Facile synthesis of a dimeric titanium(iv) complex with terminal
 Ti&#xE001;O moieties and its application as a catalyst for the
 cycloaddition reaction of CO2to epoxides
;
_journal_issue                   100
_journal_name_full               'RSC Adv.'
_journal_page_first              97800
_journal_paper_doi               10.1039/C6RA23255H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C28 H42 Cl6 N4 O6 Ti2'
_chemical_formula_weight         839.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-08-06 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5970(3)
_cell_length_b                   19.6755(6)
_cell_length_c                   9.9008(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.37
_cell_volume                     1800.76(10)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31380
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.573
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    0.934
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0436P)^2^+3.6450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3145
_reflns_number_total             3738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23255h2.cif
_cod_data_source_block           kyj35-2
_cod_database_code               7226803
_shelxl_version_number           2014-3
_shelx_res_checksum              8723