Enhancing the Magnetic Coupling of Oxalato-Bridged ReIV2MII (M = Mn, Co, ni, and Cu) Trinuclear Complexes via Peripheral Halide Ligand Effects
José Martínez-Lillo; Teresa F. Mastropietro; Giovanni De Munno; Francesc Lloret; Miguel Julve; Juan Faus; Inorganic Chemistry 50 (2011) 5731–5739; doi:10.1021/ic200531s

data_4325426
_publ_section_title
;
 Enhancing the Magnetic Coupling of Oxalato-Bridged ReIV2MII (M = Mn, Co,
 ni, and Cu) Trinuclear Complexes via Peripheral Halide Ligand Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5731
_journal_page_last               5739
_journal_paper_doi               10.1021/ic200531s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C42 H80 Br8 Cu O8 Re2 n6'
_chemical_formula_weight         1872.34
_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                 96.301(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2120(6)
_cell_length_b                   16.3081(6)
_cell_length_c                   34.7810(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6321.2(5)
_computing_cell_refinement       'Bruker-Nonius X8 APEX'
_computing_data_collection       'Bruker-Nonius X8 APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            30011
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    9.257
_exptl_absorpt_correction_T_max  0.4579
_exptl_absorpt_correction_T_min  0.4030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+15.4307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                5949
_reflns_number_total             7886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200531s_si_005.cif
_cod_data_source_block           Compound4_re2cu
_cod_original_formula_sum        'C42 H80 Br8 Cu n6 O8 Re2'
_cod_database_code               4325426