Rhenium(IV)-Copper(II) Heterobimetallic Complexes with a Bridge Malonato Ligand. Synthesis, Crystal Structure, and Magnetic Properties
Alicia Cuevas; Raúl Chiozzone; Carlos Kremer; Leopoldo Suescun; Alvaro Mombrú; Donatella Armentano; Giovanni De Munno; Francesc Lloret; Juan Cano; Juan Faus; Inorganic Chemistry 43 (2004) 7823–7831; doi:10.1021/ic0493853

data_4312095
_publ_section_title
;
 Rhenium(IV)-Copper(II) Heterobimetallic Complexes with a Bridge Malonato
 Ligand. Synthesis, Crystal Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7823
_journal_page_last               7831
_journal_paper_doi               10.1021/ic0493853
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C84 H80 As3 Cl8 N O8 Re2'
_chemical_formula_weight         2112.26
_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                88.440(10)
_cell_angle_beta                 84.250(10)
_cell_angle_gamma                63.190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7030(10)
_cell_length_b                   11.6290(10)
_cell_length_c                   38.132(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4213.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16122
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.347
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         14918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                9084
_reflns_number_total             14918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493853si20040517_113146_1.cif
_cod_data_source_block           comp1a
_cod_depositor_comments
;

2020-10-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1056.13
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4213.8(8)
_cod_original_formula_sum        'C42 H40 As1.50 Cl4 N0.50 O4 Re'
_cod_database_code               4312095