Unique Y-shaped lanthanide aggregates and single-molecule magnet behaviour for the Dy4 analogue.
Xue, Shufang; Guo, Yun-Nan; Zhao, Lang; Zhang, Peng; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1564–1570; doi:10.1039/c3dt52444b

data_7028399
_publ_section_title
;
 Unique Y-shaped lanthanide aggregates and single-molecule magnet
 behaviour for the Dy4 analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1564
_journal_page_last               1570
_journal_paper_doi               10.1039/c3dt52444b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C52 H69 Cl3 N20 O37 Tb4'
_chemical_formula_weight         2308.34
_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                75.517(2)
_cell_angle_beta                 77.908(2)
_cell_angle_gamma                72.819(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4957(11)
_cell_length_b                   17.9095(15)
_cell_length_c                   18.8656(16)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.40
_cell_volume                     3863.2(6)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0680
_diffrn_reflns_av_unetI/netI     0.1561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20050
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  0.5797
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2255
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.875
_refine_diff_density_min         -2.233
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13638
_refine_ls_number_restraints     989
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                7389
_reflns_number_total             13638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52444b.txt
_cod_data_source_block           y212111303_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7028399