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_4324353
_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            'C6 H3 O5 S2 Tc'
_chemical_formula_weight         317.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.308(4)
_cell_angle_beta                 82.038(4)
_cell_angle_gamma                68.276(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0895(3)
_cell_length_b                   6.1832(4)
_cell_length_c                   15.0420(10)
_cell_measurement_temperature    100(2)
_cell_volume                     515.50(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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    0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19340
_diffrn_reflns_theta_full        35.22
_diffrn_reflns_theta_max         35.22
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.7158
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         19340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                15131
_reflns_number_total             19340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019313_si_001.cif
_cod_data_source_block           C6H3O5S2Tc_CCDC_676886
_cod_original_cell_volume        515.50(5)
_cod_database_code               4324353