Technetium(I) Carbonyl Dithiocarbamates and Xanthates
A. E. Miroslavov; G. V. Sidorenko; D. N. Suglobov; A. A. Lumpov; V. V. Gurzhiy; M. S. Grigor'ev; V. A. Mikhalev; Inorganic Chemistry 50 (2011) 1098–1104; doi:10.1021/ic1019313

data_4324355
_publ_contact_author_address     ' '
_publ_contact_author_email       vladgeo17@mail.ru
_publ_contact_author_fax         7(812)328-97-75
_publ_contact_author_name        'Vladislav V. Gurzhiy'
_publ_contact_author_phone       7(812)328-96-47
_publ_section_title
;
 Technetium(I) Carbonyl Dithiocarbamates and Xanthates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1098
_journal_page_last               1104
_journal_paper_doi               10.1021/ic1019313
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C13 H15 N2 O3 S2 Tc'
_chemical_formula_weight         409.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.615(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5981(9)
_cell_length_b                   10.7273(8)
_cell_length_c                   13.3522(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1653.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26199
_diffrn_reflns_theta_full        35.19
_diffrn_reflns_theta_max         35.19
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.7573
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6079
_reflns_number_total             7328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019313_si_003.cif
_cod_data_source_block           C13H15N2O3S2Tc
_cod_database_code               4324355