Heterobimetallic Oxalato-Bridged CuIIReIV Complexes. Synthesis, Crystal Structure and Magnetic Properties
Raúl Chiozzone; Ricardo González; Carlos Kremer; Giovanni De Munno; Donatella Armentano; Joan Cano; Francesc Lloret; Miguel Julve; Juan Faus; Inorganic Chemistry 40 (2001) 4242–4249; doi:10.1021/ic010174x

data_4320076
_publ_contact_author
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     Prof. G. De Munno
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
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_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         '+39 0984 492044'
_publ_contact_author_phone       '+39 0984 492068'
_publ_section_title
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 Heterobimetallic Oxalato-Bridged CuIIReIV Complexes. Synthesis, Crystal
 Structure and Magnetic Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4242
_journal_page_last               4249
_journal_paper_doi               10.1021/ic010174x
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[ReCl4Cu(phen)2].CH3CN'
_chemical_formula_sum            'C28 H19 Cl4 Cu N5 O4 Re'
_chemical_formula_weight         881.0
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 91.32(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.837(3)
_cell_length_b                   17.761(4)
_cell_length_c                   12.914(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     2943.6(12)
_computing_cell_refinement       ' Bruker P3/V'
_computing_data_collection       'Bruker P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
' Bruker SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    ' Bruker XP'
_computing_publication_material  ' Bruker SHELXTL-PLUS and PARST'
_computing_structure_refinement  ' Bruker SHELXTL-PLUS'
_computing_structure_solution    ' Bruker SHELXTL-PLUS'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Bruker R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6258
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    5.239
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.52
_refine_diff_density_min         -4.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.02
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3049
_refine_ls_R_factor_all          15.54
_refine_ls_R_factor_obs          9.75
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0037*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         17.53
_refine_ls_wR_factor_obs         13.91
_reflns_number_observed          3049
_reflns_number_total             5203
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ic010174x_2.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0037*F^2^))' 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^(F)+
0.0037*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2943(1)
_cod_database_code               4320076