Synthesis and molecular structure of titanium complexes containing a reduced TEMPO radical
Mahanthappa, Mahesh K.; Huang, Kuo-Wei; Cole, Adam P.; Waymouth, Robert M.; Chemical Communications  (2002) 502–; doi:10.1039/b110147a

data_7114337
_publ_section_title
;
 Synthesis and molecular structure of titanium complexes containing a
 reduced TEMPO radical
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              502
_journal_paper_doi               10.1039/b110147a
_journal_year                    2002
_chemical_formula_moiety         'C9 H18 Cl3 N O Ti '
_chemical_formula_sum            'C9 H18 Cl3 N O Ti'
_chemical_formula_weight         310.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2001-09-07
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.796(1)
_cell_length_b                   12.27(0)
_cell_length_c                   12.56(0)
_cell_measurement_temperature    273.1
_cell_volume                     1355.56(15)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9817
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6033
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1328
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1067
_reflns_number_total             1283
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b110147a.txt
_cod_data_source_block           '_TEMPOTiCl3'
_cod_original_cell_volume        1355.4(0)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C9 H18 Cl3 N O Ti '
_cod_database_code               7114337