Ferromagnetic Coupling by Spin Polarization in a Trinuclear Copper(II) Metallacyclophane with a Triangular Cage-Like Structure
Dul, Marie-Claire; Ottenwaelder, Xavier; Pardo, Emilio; Lescouëzec, Rodrigue; Journaux, Yves; Chamoreau, Lise-Marie; Ruiz-García, Rafael; Cano, Joan; Julve, Miguel; Lloret, Francesc; Inorganic chemistry 48 (2009) 5244–5249; doi:10.1021/ic9002274

data_4302335
_publ_section_title
;
 Ferromagnetic Coupling by Spin Polarization in a Trinuclear Copper(II)
 Metallacyclophane with a Triangular Cage-Like Structure
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5244
_journal_page_last               5249
_journal_paper_doi               10.1021/ic9002274
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C24 H6 Cu3 N6 O18), K6 , 8.5 (H2 O)'
_chemical_formula_sum            'C24 H23 Cu3 K6 N6 O26.5'
_chemical_formula_weight         1244.70
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                67.915(12)
_cell_angle_beta                 62.217(10)
_cell_angle_gamma                68.617(11)
_cell_formula_units_Z            2
_cell_length_a                   13.4725(19)
_cell_length_b                   13.710(2)
_cell_length_c                   13.773(2)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      4.5
_cell_volume                     2029.2(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35715
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.383(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         20974
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0628P)^2^+1.7110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                15897
_reflns_number_total             20974
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338545
_cod_data_source_file            ic9002274_si_001.cif
_cod_data_source_block           mc112
_cod_original_cell_volume        2029.1(6)
_cod_original_formula_sum        'C24 H23 Cu3 K6 N6 O26.50'
_cod_database_code               4302335