β-Technetium Trichloride: Formation, Structure, and First-Principles Calculations
Frederic Poineau; Erik V. Johnstone; Philippe F. Weck; Paul M. Forster; Eunja Kim; Kenneth R. Czerwinski; Alfred P. Sattelberger; Inorganic Chemistry 51 (2012) 4915–4917; doi:10.1021/ic300612k

data_4329156
_publ_section_title
;
 \b-Technetium Trichloride: Formation, Structure, and First-Principles
 Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4915
_journal_page_last               4917
_journal_paper_doi               10.1021/ic300612k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cl3 Tc'
_chemical_formula_weight         204.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.687(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.986(3)
_cell_length_b                   9.725(5)
_cell_length_c                   6.194(3)
_cell_measurement_temperature    100(2)
_cell_volume                     341.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            447
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    6.270
_exptl_absorpt_correction_T_max  0.746513
_exptl_absorpt_correction_T_min  0.515241
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.974
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.321
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0922P)^2^+13.8396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                432
_reflns_number_total             447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300612k_si_002.cif
_cod_data_source_block           beta-TcCl3_0m
_cod_database_code               4329156