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_7004033
_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            'C10 H18 Cl5 Cu0.5 N4 O2 Re'
_chemical_formula_weight         621.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.3610(10)
_cell_angle_beta                 99.9690(10)
_cell_angle_gamma                102.0960(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4579(3)
_cell_length_b                   10.2914(3)
_cell_length_c                   11.8237(4)
_cell_measurement_reflns_used    5286
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.132
_cell_measurement_theta_min      2.283
_cell_volume                     1024.31(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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15185
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    7.097
_exptl_absorpt_correction_T_max  0.314
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0228P)^2^+0.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                5840
_reflns_number_total             6234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802112k.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H18 Cl5 Cu0.50 N4 O2 Re'
_cod_database_code               7004033