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_4081189
_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            'C22 H26 Cl2 N8 O4 Ti'
_chemical_formula_weight         585.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.185(5)
_cell_angle_beta                 80.789(6)
_cell_angle_gamma                72.892(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5039(11)
_cell_length_b                   11.2188(13)
_cell_length_c                   15.1921(18)
_cell_measurement_temperature    296(2)
_cell_volume                     1483.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.1734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23036
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.508
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2443
_reflns_number_gt                3075
_reflns_number_total             8737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400605k_si_001.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081189