Technetium Dichloride: A New Binary Halide Containing Metal-Metal Multiple Bonds
Frederic Poineau; Christos D. Malliakas; Philippe F. Weck; Brian L. Scott; Erik V. Johnstone; Paul M. Forster; Eunja Kim; Mercouri G. Kanatzidis; Kenneth R. Czerwinski; Alfred P. Sattelberger; Journal of the American Chemical Society 133 (2011) 8814–8817; doi:10.1021/ja201788m

data_4106242
_publ_section_title
;
 Technetium Dichloride: A New Binary Halide Containing Metal-Metal
 Multiple Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8814
_journal_page_last               8817
_journal_paper_doi               10.1021/ja201788m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'Cl2 Tc'
_chemical_formula_weight         169.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   8.557(3)
_cell_length_b                   8.557(3)
_cell_length_c                   3.417(2)
_cell_measurement_temperature    140(1)
_cell_volume                     250.20(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.966
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    7.476
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.0315
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_density_diffrn    4.484
_exptl_crystal_F_000             308
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                168
_reflns_number_total             168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201788m_si_001.cif
_cod_data_source_block           apx1105
_cod_original_cell_volume        250.18(19)
_cod_database_code               4106242