Pentachloro(pyrazine)rhenate(iv) complex as precursor of heterobimetallic pyrazine-containing ReIV2MII (M = Ni, Cu) species: synthesis, crystal structures and magnetic properties
Martínez-Lillo, José; Armentano, Donatella; Marino, Nadia; Arizaga, Livia; Chiozzone, Raúl; González, Ricardo; Kremer, Carlos; Cano, Joan; Faus, Juan; Dalton Transactions  (2008) 4585–; doi:10.1039/b802112k

data_7004030
_publ_section_title
;
 Pentachloro(pyrazine)rhenate(iv) complex as precursor of
 heterobimetallic pyrazine-containing ReIV2MII (M = Ni, Cu) species:
 synthesis, crystal structures and magnetic properties
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              4585
_journal_paper_doi               10.1039/b802112k
_journal_year                    2008
_chemical_formula_sum            'C3 H6 Cl2.5 N1.5 Re0.5'
_chemical_formula_weight         244.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.2660(2)
_cell_length_b                   26.3894(6)
_cell_length_c                   7.3267(2)
_cell_measurement_reflns_used    6921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.265
_cell_measurement_theta_min      2.804
_cell_volume                     1404.86(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'X8APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15363
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    9.574
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                2598
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802112k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Ama2
_cod_original_formula_sum        'C3 H6 Cl2.50 N1.50 Re0.50'
_cod_database_code               7004030