A triangular dysprosium with asymmetric central caps featuring ferromagnetic coupling and single-molecule magnet behaviour.
Shen, Si; Xue, Shufang; Lin, Shuang-Yan; Zhao, Lang; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10413–10416; doi:10.1039/c3dt51235e

data_7021585
_publ_section_title
;
 A triangular dysprosium with asymmetric central caps featuring
 ferromagnetic coupling and single-molecule magnet behaviour.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10413
_journal_page_last               10416
_journal_paper_doi               10.1039/c3dt51235e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C53 H76 Cl2 Dy3 N5 O29'
_chemical_formula_weight         1805.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 122.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.076(2)
_cell_length_b                   14.2392(11)
_cell_length_c                   22.762(3)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.78
_cell_volume                     7102.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17993
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.6942
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10834
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                9139
_reflns_number_total             10834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51235e.txt
_cod_data_source_block           d
_cod_original_cell_volume        7102.4(12)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7021585