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_7028193
_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_formula_moiety         'Tc P S2 O3 N4 C34 H36'
_chemical_formula_sum            'C34 H36 N4 O3 P S2 Tc'
_chemical_formula_weight         741.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0400(10)
_cell_length_b                   14.2840(10)
_cell_length_c                   24.256(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     3478.6(6)
_computing_cell_refinement       'CAD4 Enraf-Nonius, 1984'
_computing_data_collection       'CAD4 Enraf-Nonius, 1984'
_computing_data_reduction        'MolEN, Enraf-Nonius, 1990'
_computing_molecular_graphics    'ORTEP II, Johnson, 1976'
_computing_publication_material  'PARST, Nardelli, 1985'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'MolEN, Enraf-Nonius, 1990''
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4659
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   'psi-scan method'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+6.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1931
_refine_ls_wR_factor_obs         0.1805
_reflns_number_observed          3665
_reflns_number_total             4659
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k707842sup1.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+6.2133P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+6.2133P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'Tc P S2 O3 N4 C34 H36'
_cod_database_code               7028193