Surface Modification of High-Nuclearity Lanthanide Clusters: Two Tetramers Constructed by Cage-Shaped {Dy26} Clusters and Isonicotinate Linkers
Xiaojun Gu; Dongfeng Xue; Inorganic Chemistry 46 (2007) 3212–3216; doi:10.1021/ic0623056

data_4307814
_publ_section_title
;
Surface Modification of High-Nuclearity Lanthanide Clusters: Two
Tetramers Constructed by Cage-Shaped {Dy26} Clusters and Isonicotinate
Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3212
_journal_page_last               3216
_journal_paper_doi               10.1021/ic0623056
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C750 H933 Dy104 I4 N161 O648'
_chemical_formula_weight         39979.18
_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                90.1890(10)
_cell_angle_beta                 93.5050(10)
_cell_angle_gamma                109.6040(10)
_cell_formula_units_Z            2
_cell_length_a                   37.962(2)
_cell_length_b                   39.630(3)
_cell_length_c                   42.080(3)
_cell_measurement_temperature    273(2)
_cell_volume                     59506(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.2272
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            305921
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    6.648
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             37640
_refine_diff_density_max         4.010
_refine_diff_density_min         -8.119
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     7209
_refine_ls_number_reflns         222596
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^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         0.1544
_reflns_number_gt                86267
_reflns_number_total             222596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0623056si20070205_050145_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        59506(6)
_cod_database_code               4307814