Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes of titanium(iv) for the copolymerization of cyclohexene oxide with CO2.
Hessevik, Julie; Lalrempuia, Ralte; Nsiri, Hajar; Törnroos, Karl W; Jensen, Vidar R.; Le Roux, Erwan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14734–14744; doi:10.1039/c6dt01706a

data_7039618
_publ_section_title
;
 Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes
 of titanium(iv) for the copolymerization of cyclohexene oxide with CO2.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14734
_journal_page_last               14744
_journal_paper_doi               10.1039/c6dt01706a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C33 H42 N2 O4 Ti), 2.5(C6 H14)'
_chemical_formula_sum            'C81 H119 N4 O8 Ti2'
_chemical_formula_weight         1372.59
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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-2014/7
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7643(16)
_cell_length_b                   27.625(3)
_cell_length_c                   17.7509(17)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.25
_cell_volume                     7588.2(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       'long prism'
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4837
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         13786
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0915P)^2^+8.6884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11119
_reflns_number_total             13786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01706a2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 7039616--7039618.cif.'
_cod_database_code               7039618
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              62492