Synthesis, crystal structure and mass transport properties of novel thallium ion precursors for MOCVD applications
Malandrino, Graziella; Borzì, Anna M.; Castelli, Francesco; Fragalà, Ignazio L.; Dastrù, Walter; Gobetto, Roberto; Rossi, Patrizia; Dapporto, Paolo; Dalton Transactions  (2003) 369–; doi:10.1039/b207470b

data_7012108
_publ_section_title
;
 Synthesis, crystal structure and mass transport properties of novel
 thallium ion precursors for MOCVD applications
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              369
_journal_paper_doi               10.1039/b207470b
_journal_year                    2003
_chemical_formula_moiety         '(Tl+),(C5 H1 O2 F6 -1), C6 H14 O3'
_chemical_formula_sum            'C11 H15 F6 O5 Tl'
_chemical_formula_weight         545.60
_chemical_name_common            Tl(hfa)xdiglyme
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.389(2)
_cell_length_b                   10.537(2)
_cell_length_c                   18.202(4)
_cell_measurement_temperature    200
_cell_volume                     1609.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PARST-97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens/SMART CCD'
_diffrn_radiation_monochromator  'Gobel mirrors'
_diffrn_radiation_source         'Siemens Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4640
_diffrn_reflns_theta_full        56.27
_diffrn_reflns_theta_max         56.27
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    20.114
_exptl_absorpt_correction_T_max  5.74E-06
_exptl_absorpt_correction_T_min  2.81E-07
_exptl_absorpt_correction_type   'SADABS; SHELDRICK'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         2.352
_refine_diff_density_min         -4.357
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1478P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                987
_reflns_number_total             1077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207470b.txt
_cod_data_source_block           Tl(hfa)xdiglyme
_cod_original_sg_symbol_H-M      Pnam
_cod_original_formula_sum        'C11 H15 F6 O5 Tl1'
_cod_database_code               7012108