Tetranuclear [Cu‒Ln]2 single molecule magnets: synthesis, structural and magnetic studies
Costes, Jean-Pierre; Shova, Sergiu; Wernsdorfer, Wolfgang; Dalton Transactions  (2008) 1843–1849; doi:10.1039/b716098d

data_7003429
_publ_section_title
;
 Tetranuclear [Cu--Ln]2 single molecule magnets: synthesis, structural
 and magnetic studies
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1843
_journal_page_last               1849
_journal_paper_doi               10.1039/b716098d
_journal_year                    2008
_chemical_formula_moiety         'C34 H33 Cu Dy F12 N4 O9'
_chemical_formula_sum            'C34 H33 Cu Dy F12 N4 O9'
_chemical_formula_weight         1095.68
_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                 104.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.193(3)
_cell_length_b                   16.971(3)
_cell_length_c                   17.553(4)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.0
_cell_volume                     4090.2(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Difraction, XCALIBUR'
_diffrn_measurement_method       omega-phi
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28585
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'c.f. r.h. blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8028
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+11.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                6602
_reflns_number_total             8028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716098d.txt
_cod_data_source_block           '[LCuDy(hfa)2(dmf)2]2'
_cod_original_cell_volume        4090.1(14)
_cod_database_code               7003429