Macrocyclic ligand encapsulating dysprosium triangles: axial ligands perturbed magnetic dynamics
Shuang-Yan Lin; Yun-Nan Guo; Yang Guo; Lang Zhao; Peng Zhang; Hongshan Ke; Jinkui Tang; Chem.Commun. 48 (2012) 6924–; doi:10.1039/c2cc32827e

data_7107951
_publ_section_title
;
 Macrocyclic ligand encapsulating dysprosium triangles: axial ligands
 perturbed magnetic dynamics
;
_journal_name_full               Chem.Commun.
_journal_page_first              6924
_journal_paper_doi               10.1039/c2cc32827e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C52 H85 Dy3 N10 O12 S4'
_chemical_formula_weight         1658.04
_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                 90.316(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9137(12)
_cell_length_b                   16.8688(12)
_cell_length_c                   29.163(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.41
_cell_volume                     8320.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44473
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.5894
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs; bruker,2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.090
_refine_diff_density_min         -2.515
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         16330
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+110.7617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                9278
_reflns_number_total             16330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32827e.txt
_cod_data_source_block           2
_cod_original_cell_volume        8320.6(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107951