Magnetic Studies on Hexaiodorhenate(IV) Salts of Univalent Cations. Spin Canting and Magnetic Ordering in K2[ReI6] with Tc= 24 K
Ricardo González; Raúl Chiozzone; Carlos Kremer; Giovanni De Munno; Francesco Nicolò; Francesc Lloret; Miguel Julve; Juan Faus; Inorganic Chemistry 42 (2003) 2512–2518; doi:10.1021/ic020531j

data_4313463
_publ_contact_author_address
;    Dip. di Chimica
     Universit\'a della Calabria
     Arcavacata, Cosenza
     Italy
;
_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         39(0984)492088
_publ_contact_author_name        'De Munno, Giovanni'
_publ_contact_author_phone       39(0984)492044
_publ_section_title
;
 Magnetic Studies on Hexaiodorhenate(IV) Salts of Univalent Cations. Spin
 Canting and Magnetic Ordering in K2[ReI6] with Tc= 24 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2512
_journal_page_last               2518
_journal_paper_doi               10.1021/ic020531j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'H8 I6 N2 Re'
_chemical_formula_weight         983.68
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8808(11)
_cell_length_b                   7.8808(11)
_cell_length_c                   11.474(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.30
_cell_measurement_theta_min      7.88
_cell_volume                     712.62(19)
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST97 (Nardelli, 1995) and SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1277
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.14
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.478
_exptl_absorpt_correction_T_max  0.0599
_exptl_absorpt_correction_T_min  0.0497
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    4.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedric
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.542
_refine_diff_density_min         -3.709
_refine_diff_density_rms         0.469
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         340
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+9.4834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                307
_reflns_number_total             340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020531j_1.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        712.6(2)
_cod_database_code               4313463