Ferromagnetic Coupling through Spin Polarization in the Hexanuclear [MnII3CuII3] Complex
Mirela Pascu; Francesc Lloret; Narcis Avarvari; Miguel Julve; Marius Andruh; Inorganic Chemistry 43 (2004) 5189–5191; doi:10.1021/ic0493651

data_4311826
_publ_section_title
;
 Ferromagnetic Coupling through Spin Polarization in the Hexanuclear
 [MnII3CuII3] Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5189
_journal_page_last               5191
_journal_paper_doi               10.1021/ic0493651
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C81 H81 Cl3 Cu3 Mn3 N15 O32'
_chemical_formula_weight         2238.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.474(2)
_cell_length_b                   16.474(2)
_cell_length_c                   20.244(4)
_cell_measurement_reflns_used    6503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2
_cell_volume                     4758.0(12)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 1.1'
_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  0.2556
_diffrn_reflns_av_sigmaI/netI    0.1627
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27341
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multiscan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1417
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493651si20040515_051847.cif
_cod_data_source_block           m1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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_original_cell_volume        4758.1(13)
_cod_database_code               4311826