Ferromagnetic Coupling in a One-Dimensional Molecular Railroad Copper(II) Azido Compound Containing a Defective Double Cubane Motif
Lei Zhang; Liang-Fu Tang; Zhi-Hong Wang; Miao Du; Miguel Julve; Francesc Lloret; Ji-Tao Wang; Inorganic Chemistry 40 (2001) 3619–3622; doi:10.1021/ic001406f

data_4319941
_publ_contact_author_address
; laboratoir Chimie et Biologie
  des Centres Redox Biologiques
  DBMS-CB/CEA-Grenoble/CNRS/Universite Joseph Fourier
  17 rue Martyrs, 38054 Grenoble
  Cedex 9, France 
;
_publ_contact_author_email       lzhang@cea.fr
_publ_contact_author_fax         '(33) 04 76 88 91 24'
_publ_contact_author_name        'Dr. Lei Zhang'
_publ_section_title
;
 Ferromagnetic Coupling in a One-Dimensional Molecular Railroad Copper(II)
 Azido Compound Containing a Defective Double Cubane Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3619
_journal_page_last               3622
_journal_paper_doi               10.1021/ic001406f
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C7 H8 Cu2 N16'
_chemical_formula_weight         443.37
_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                110.756(2)
_cell_angle_beta                 97.6260(10)
_cell_angle_gamma                103.771(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4073(6)
_cell_length_b                   9.8470(8)
_cell_length_c                   11.9043(10)
_cell_measurement_temperature    293(2)
_cell_volume                     765.75(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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    0.0165
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3589
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.5401
_exptl_absorpt_correction_T_min  0.4396
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0123(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0565P)^2^+0.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2797
_reflns_number_total             3082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001406f.cif
_cod_data_source_block           IC001406f
_cod_database_code               4319941