Technetium Complexes with Arylselenolato and Aryltellurolato Ligands
Noschang Cabral, Bruno; Kirsten, Lars; Hagenbach, Adelheid; Piquini, Paulo Cesar; Patzschke, Michael; Lang, Ernesto; Abram, Ulrich; Dalton Trans.  (2017) –; doi:10.1039/C7DT02041D

data_7043345
_publ_section_title
;
 Technetium Complexes with Arylselenolato and Aryltellurolato Ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02041D
_journal_year                    2017
_chemical_formula_moiety         'N C16 H36 1+, C24 H20 O Se4 Tc 1-, C H2 Cl2'
_chemical_formula_sum            'C41 H58 Cl2 N O Se4 Tc'
_chemical_formula_weight         1065.62
_chemical_name_systematic
'tetrabutylammonium tetra(phenylselenolato)oxidotechnetate(V) CH2Cl2 solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4526(8)
_cell_length_b                   18.3197(11)
_cell_length_c                   15.7324(8)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.57
_cell_volume                     4453.6(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'BRUKER APEX-II CCD'
_computing_data_reduction        SAINT
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.0716
_exptl_absorpt_correction_T_min  0.0308
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.604
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+29.5737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3900
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02041d1.cif
_cod_data_source_block           TcOSePh4
_cod_database_code               7043345
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.212
_shelx_estimated_absorpt_t_max   0.521
_shelx_res_checksum              2520