Experimental and Theoretical Study of the Antisymmetric Magnetic Behavior of Copperinverse-9-Metallacrown-3 Compounds
Tereza Afrati; Catherine Dendrinou-Samara; Catherine Raptopoulou; Aris Terzis; Vassilis Tangoulis; Athanassios Tsipis; Dimitris P. Kessissoglou; Inorganic Chemistry 47 (2008) 7545–7555; doi:10.1021/ic8003257

data_4305343
_publ_section_title
;
Experimental and Theoretical Study of the Antisymmetric Magnetic Behavior
of Copperinverse-9-Metallacrown-3 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7545
_journal_page_last               7555
_journal_paper_doi               10.1021/ic8003257
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C53.8 H43.2 Cl6 Cu3 N6 O11.8'
_chemical_formula_weight         1365.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.140(9)
_cell_length_b                   14.009(7)
_cell_length_c                   23.087(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     5722(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       \q/2\q
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8399
_diffrn_reflns_theta_full        57.34
_diffrn_reflns_theta_max         57.34
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        -0.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.428
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             2766
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         7683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+15.4735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                5329
_reflns_number_total             7683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003257-file001_1.cif
_cod_data_source_block           kecu17a
_cod_original_formula_sum        'C53.80 H43.20 Cl6 Cu3 N6 O11.80'
_cod_database_code               4305343