Unexpected Ferromagnetic Interaction in a New Tetranuclear Copper(II) Complex: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies
Matilde Fondo; Ana M. García-Deibe; Monstserrat Corbella; Eliseo Ruiz; Javier Tercero; Jesús Sanmartín; Manuel R. Bermejo; Inorganic Chemistry 44 (2005) 5011–5020; doi:10.1021/ic0482741

data_4309154
_publ_section_title
;
Unexpected Ferromagnetic Interaction in a New Tetranuclear Copper(II)
Complex: Synthesis, Crystal Structure, Magnetic Properties, and
Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5011
_journal_page_last               5020
_journal_paper_doi               10.1021/ic0482741
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(C55 H54 Cu4 N8 O9), 12(H2 O)'
_chemical_formula_sum            'C110 H132 Cu8 N16 O30'
_chemical_formula_weight         2666.64
_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                93.182(5)
_cell_angle_beta                 104.313(4)
_cell_angle_gamma                92.762(5)
_cell_formula_units_Z            2
_cell_length_a                   14.202(4)
_cell_length_b                   16.580(4)
_cell_length_c                   25.376(7)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.988
_cell_measurement_theta_min      2.6815
_cell_volume                     5769(3)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22931
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        1.5
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.093410
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         22931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+50.5085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                14259
_reflns_number_total             22931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482741si20041209_121642.cif
_cod_data_source_block           1.6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309154