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_7039616
_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         'C20 H22 Cl N3 O3 Ti, C6 H5 F'
_chemical_formula_sum            'C26 H27 Cl F N3 O3 Ti'
_chemical_formula_weight         531.85
_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                 111.032(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.700(10)
_cell_length_b                   7.391(4)
_cell_length_c                   19.676(12)
_cell_measurement_reflns_used    2149
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      2.22
_cell_volume                     2403(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1282
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13120
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        18.932
_diffrn_reflns_theta_max         18.932
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       lath
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.4643
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         1905
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1131P)^2^+1.2328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1394
_reflns_number_total             1905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01706a2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7039616--7039618.cif.'
_cod_database_code               7039616
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              6196