Two Bulky-Decorated Triangular Dysprosium Aggregates Conserving Vortex-Spin Structure
Shufang Xue; Xiao-Hua Chen; Lang Zhao; Yun-Nan Guo; Jinkui Tang; Inorganic Chemistry 51 (2012) 13264–13270; doi:10.1021/ic301785v

data_4331321
_publ_section_title
;
 Two Bulky-Decorated Triangular Dysprosium Aggregates Conserving
 Vortex-Spin Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13264
_journal_page_last               13270
_journal_paper_doi               10.1021/ic301785v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C47 H64 Dy3 N13 O31'
_chemical_formula_weight         1794.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 108.0420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.3182(15)
_cell_length_b                   14.3574(5)
_cell_length_c                   22.1404(8)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.33
_cell_volume                     13395.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33808
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  0.5791
_exptl_absorpt_correction_T_min  0.4830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             7064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.406
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         11903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+26.5995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                9258
_reflns_number_total             11903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301785v_si_002_1.cif
_cod_data_source_block           xuesfm11041802_110424_0m
_cod_database_code               4331321