Catalytic dechlorination of polychlorinated biphenyls (PCBs) using amine functionalised titanocenes
Fletcher, Andrew E.D.; Hyatt, Jonathan D.; Ok, Kang Min; O'Hare, Dermot; Green Chemistry 11 (2009) 1343–; doi:10.1039/b906311k

data_7201240
_publ_section_title
;
 Catalytic dechlorination of polychlorinated biphenyls (PCBs) using
 amine functionalised titanocenes
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              1343
_journal_paper_doi               10.1039/b906311k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C11 H17 Cl2 N Ti'
_chemical_formula_weight         282.06
_chemical_name_common            N/A
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-03-30T09:57:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3084(15)
_cell_length_b                   10.576(2)
_cell_length_c                   8.5363(17)
_cell_measurement_temperature    150.0(2)
_cell_volume                     643.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2695
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         6.02
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method toluene
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.5743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1307
_reflns_number_total             1534
_reflns_threshold_expression     >3\(I)
_cod_data_source_file            b906311k.txt
_cod_data_source_block           jh2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7201240