Novel Rhenium(V) Oxo Complexes Containing Bis(pyrazol-1-yl)acetate and Bis(pyrazol-1-yl) Sulfonate as Tripodal N,N,O-heteroscorpionate Ligands
Marina Porchia; Grazia Papini; Carlo Santini; Giancarlo Gioia Lobbia; Maura Pellei; Francesco Tisato; Giuliano Bandoli; Alessandro Dolmella; Inorganic Chemistry 44 (2005) 4045–4054; doi:10.1021/ic050193x

data_4308928
_publ_section_title
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Novel Rhenium(V) Oxo Complexes Containing Bis(pyrazol-1-yl)acetate and
Bis(pyrazol-1-yl) Sulfonate as Tripodal N,N,O-heteroscorpionate Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4045
_journal_page_last               4054
_journal_paper_doi               10.1021/ic050193x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C14 H19 N4 O5 Re'
_chemical_formula_weight         509.53
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.91(3)
_cell_angle_beta                 80.86(3)
_cell_angle_gamma                84.40(3)
_cell_formula_units_Z            2
_cell_length_a                   7.274(1)
_cell_length_b                   8.618(2)
_cell_length_c                   12.82(3)
_cell_measurement_temperature    293(2)
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_computing_cell_refinement
'X-RED Ver.1.22 (2001) STOE & Cie GmbH,Darmstadt'
_computing_data_collection
'CrysAlis Ver.1.169.9(release 21.05.02) Oxford Diffraction Ltd.'
_computing_data_reduction
'X-RED Ver.1.22 (2001) STOE & Cie GmbH,Darmstadt'
_computing_molecular_graphics    'SHELXTL NT Ver. 5.10 (Bruker,1999)'
_computing_publication_material  'SHELXTL NT Ver. 5.10 (Bruker,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL NT Ver. 5.10 (Bruker,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.781
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_diffrn_measurement_method       'STADI4 CCD'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3340
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    7.728
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   experimntal
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboids
_exptl_crystal_F_000             246
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.2897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3142
_reflns_number_total             3340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050193xsi20050204_043327_3.cif
_cod_data_source_block           Compound11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_cell_volume        789.7(3)
_cod_database_code               4308928