Synthesis and structural characterization of technetium and rhenium complexes containing derivatized amino acids
Cattabriga, Michela; Marchi, Andrea; Marvelli, Lorenza; Rossi, Roberto; Vertuani, Gianni; Pecoraro, Rita; Scatturin, Angelo; Bertolasi, Valerio; Ferretti, Valeria; Journal of the Chemical Society, Dalton Transactions  (1998) 1453–; doi:10.1039/a707842k

data_7028192
_publ_section_title
;
 Synthesis and structural characterization of technetium and rhenium
 complexes containing derivatized amino acids
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1453
_journal_paper_doi               10.1039/a707842k
_journal_year                    1998
_chemical_compound_source        ?
_chemical_formula_analytical     'Tc1 Cl1 S2 O4 N3 C14 H17'
_chemical_formula_sum            'C14 H17 Cl N3 O4 S2 Tc'
_chemical_formula_weight         489.79
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   Fourier
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 105.54(1)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            2.00
_cell_length_a                   8.238(1)
_cell_length_b                   14.169(1)
_cell_length_c                   8.427(1)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71069
_cell_volume                     947.68(18)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2857
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.1444
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.7164
_exptl_crystal_description       ?
_exptl_crystal_F_000             492.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2688
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w= 4F^2^/(\s^2^(I) + (0.02F^2^)^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.021
_reflns_number_gt                2688
_reflns_number_total             3026
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            k707842sup1.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w= 4F^2^/(\s^2^(I) +
(0.02F^2^)^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w= 4F^2^/(\s^2^(I) + (0.02F^2^)^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        947.7(2)
_cod_original_sg_symbol_H-M      ' P21           '
_cod_original_formula_sum        'Tc1 Cl1 S2 O4 N3 C14 H17 '
_cod_database_code               7028192