Synthesis, characterization, properties and structures of rhenium-(ii), -(iii), and -(v) complexes containing amino acids conjugated with a 2-aminothiazole ligand
Lazzaro, Antonio; Vertuani, Gianni; Bergamini, Paola; Mantovani, Nicoletta; Marchi, Andrea; Marvelli, Lorenza; Rossi, Roberto; Bertolasi, Valerio; Ferretti, Valeria; Journal of the Chemical Society, Dalton Transactions  (2002) 2843–; doi:10.1039/b201609p

data_7011565
_publ_section_title
;
 Synthesis, characterization, properties and structures of
 rhenium-(ii), -(iii), and -(v) complexes containing amino acids
 conjugated with a 2-aminothiazole ligand
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2843
_journal_paper_doi               10.1039/b201609p
_journal_year                    2002
_chemical_formula_moiety         'C45 H34 N6 O3 P Re S2'
_chemical_formula_sum            'C45 H34 N6 O3 P Re S2'
_chemical_formula_weight         988.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.805(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4175(6)
_cell_length_b                   21.6210(18)
_cell_length_c                   18.4750(12)
_cell_measurement_reflns_used    17191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.92
_cell_volume                     4112.2(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski, Minor, 1997)'
_computing_data_collection       'Kappa-CCD Software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'ORTEP II(Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scan plus \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17191
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+30.7241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                4968
_reflns_number_total             6345
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b201609p.txt
_cod_data_source_block           (12)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4112.0(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011565