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_7107950
_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            'C51 H99 Dy3 N10 O28'
_chemical_formula_weight         1787.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                119.774(1)
_cell_angle_beta                 100.183(1)
_cell_angle_gamma                90.507(1)
_cell_formula_units_Z            2
_cell_length_a                   14.833(2)
_cell_length_b                   16.5643(12)
_cell_length_c                   16.5770(12)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.46
_cell_volume                     3457.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18996
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.6740
_exptl_absorpt_correction_T_min  0.5733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.361
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         13427
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+7.1739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                10282
_reflns_number_total             13427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32827e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107950