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_4307813
_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            'C246 H267 Dy30 I N50 O180'
_chemical_formula_weight         11806.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.462(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.000(6)
_cell_length_b                   24.256(6)
_cell_length_c                   63.560(16)
_cell_measurement_temperature    273(2)
_cell_volume                     35298(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1464
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            204054
_diffrn_reflns_theta_full        19.82
_diffrn_reflns_theta_max         19.82
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    6.454
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22264
_refine_diff_density_max         1.962
_refine_diff_density_min         -3.391
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4564
_refine_ls_number_reflns         32021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0563P)^2^+480.9927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                21777
_reflns_number_total             32021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0623056si20070205_050145_1.cif
_cod_data_source_block           ds1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        35299(16)
_cod_database_code               4307813