New Family of Thiocyanate-Bridged Re(IV)-SCN-M(II) (M = Ni, Co, Fe, and Mn) Heterobimetallic Compounds: Synthesis, Crystal Structure, and Magnetic Properties
Ricardo González; Alvaro Acosta; Raúl Chiozzone; Carlos Kremer; Donatella Armentano; Giovanni De Munno; Miguel Julve; Francesc Lloret; Juan Faus; Inorganic Chemistry 51 (2012) 5737–5747; doi:10.1021/ic300200k

data_4329198
_publ_section_title
;
 New Family of Thiocyanate-Bridged Re(IV)-SCN-M(II) (M = Ni, Co, Fe, and
 Mn) Heterobimetallic Compounds: Synthesis, Crystal Structure, and
 Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5737
_journal_page_last               5747
_journal_paper_doi               10.1021/ic300200k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H27 N11 Ni Re S6'
_chemical_formula_weight         1050.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.261(5)
_cell_length_b                   12.169(2)
_cell_length_c                   31.791(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     8589(3)
_computing_cell_refinement       XDISK
_computing_data_collection       P3
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            7827
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.587
_exptl_absorpt_correction_T_max  0.4125
_exptl_absorpt_correction_T_min  0.2952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                4867
_reflns_number_total             7622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300200k_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4329198