Cyclic Trinuclear and Chain of Cyclic Trinuclear Copper(II) Complexes Containing a Pyramidal Cu3O(H) Core. Crystal Structures and Magnetic Properties of [Cu3(μ3-OH)(aaat)3(H2O)3](NO3)2.H2O [aaat = 3-Acetylamino-5-amino-1,2,4-triazolate] and {[Cu3(μ3-OH)(aat)3(μ3-SO4)].6H2O}n [aat = 3-Acetylamino-1,2,4-triazolate]: New Cases of Spin-Frustrated Systems
Sacramento Ferrer; Francesc Lloret; Ignacio Bertomeu; Gloria Alzuet; Joaquín Borrás; Santiago García-Granda; Malva Liu-González; Jaap G. Haasnoot; Inorganic Chemistry 41 (2002) 5821–5830; doi:10.1021/ic020179+

data_4327529
_publ_contact_author
;     Santiago Garc\'ia-Granda
      Departamento de Qu\'imica F\'isica y Anal\'itica
      Facultad de Qu\'imica
      Universidad de Oviedo
      Avda. Juli\'an Claver\'ia, 8
      33071 Oviedo
      Spain
;
_publ_contact_author_email       sgg@sauron.quimica.uniovi.es
_publ_contact_author_fax         '0034 98 5103125'
_publ_contact_author_phone       '0034 98 5103477'
_publ_section_title
;
 Cyclic Trinuclear and Chain of Cyclic Trinuclear Copper(II) Complexes
 Containing a Pyramidal Cu3O(H) Core. Crystal Structures and Magnetic
 Properties of [Cu3(\m3-OH)(aaat)3(H2O)3](NO3)2.H2O [aaat =
 3-Acetylamino-5-amino-1,2,4-triazolate] and
 {[Cu3(\m3-OH)(aat)3(\m3-SO4)].6H2O}n [aat =
 3-Acetylamino-1,2,4-triazolate]: New Cases of Spin-Frustrated Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5821
_journal_page_last               5830
_journal_paper_doi               10.1021/ic020179+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H28 Cu3 N12 O14 S'
_chemical_formula_weight         787.14
_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                109.00(9)
_cell_angle_beta                 93.65(9)
_cell_angle_gamma                99.49(7)
_cell_formula_units_Z            2
_cell_length_a                   7.146(6)
_cell_length_b                   14.261(10)
_cell_length_c                   15.355(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1448(2)
_computing_cell_refinement       'CRYSDA (Beurskens et al, 1996)'
_computing_data_collection
;
 Nonius CAD-4 Diffractometer Control Sofware. Data collection with profile
 analysis over all reflections (Lehman and Larsen, 1974; Grant and Gabe,
 1978)
;
_computing_data_reduction        'THE REFLEX (local program)'
_computing_molecular_graphics    'PLATON (Spek,2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w-2\Q
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4174
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        4.32
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS2 (Parkin, Moezzi, & Hope, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0997P)^2^+6.1751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                2357
_reflns_number_total             3997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0201792B_1.cif
_cod_data_source_block           2
_cod_database_code               4327529