New Titanium Catalysts Containing Tetrazole for Cycloaddition of CO2to Epoxides
Go, Min Jeong; Lee, Kang Mun; Oh, Chang Hwa; Kang, Yi Young; Kim, So Han; Park, Hyoung Ryun; Kim, Youngjo; Lee, Junseong; Organometallics 32 (2013) 4452–; doi:10.1021/om400605k

data_4081187
_publ_section_title
;
 New Titanium Catalysts Containing Tetrazole for Cycloaddition of CO2to
 Epoxides
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4452
_journal_paper_doi               10.1021/om400605k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C18 H22 Cl2 N4 O2.5 Ti'
_chemical_formula_weight         453.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.630(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2109(12)
_cell_length_b                   9.3590(5)
_cell_length_c                   22.8087(18)
_cell_measurement_temperature    296(2)
_cell_volume                     4115.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8730
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+17.7527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                2107
_reflns_number_total             2959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400605k_si_001.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C18 H22 Cl2 N4 O2.50 Ti'
_cod_database_code               4081187