Interpretation of the Magnetic Properties of a Compound Consisting of Cocrystallized CuII3 and CuII4 Clusters through the Targeted Synthesis and Study of Its Discrete CuII4 Component
Theocharis C. Stamatatos; Gina C. Vlahopoulou; Catherine P. Raptopoulou; Aris Terzis; Albert Escuer; Spyros P. Perlepes; Inorganic Chemistry 48 (2009) 4610–4612; doi:10.1021/ic900188k

data_4302202
_publ_section_title
;
Interpretation of the Magnetic Properties of a Compound Consisting of
Cocrystallized CuII3 and CuII4 Clusters through the Targeted Synthesis and
Study of Its Discrete CuII4 Component
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4610
_journal_page_last               4612
_journal_paper_doi               10.1021/ic900188k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H32 Cu5 N2 O16'
_chemical_formula_weight         946.24
_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                72.00(3)
_cell_angle_beta                 75.60(3)
_cell_angle_gamma                70.83(3)
_cell_formula_units_Z            1
_cell_length_a                   9.577(6)
_cell_length_b                   11.739(8)
_cell_length_c                   7.765(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      5.5
_cell_volume                     773.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2388
_diffrn_reflns_theta_full        59.04
_diffrn_reflns_theta_max         59.04
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             475
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.5227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2170
_reflns_number_total             2198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900188k_si_001_3.cif
_cod_data_source_block           pexs1123
_cod_database_code               4302202