Syntheses, Structures, and Properties of High-Nuclear 3d−4f Clusters with Amino Acid as Ligand: {Gd6Cu24}, {Tb6Cu26}, and {(Ln6Cu24)2Cu} (Ln= Sm, Gd)
Zhang, Jian-Jun; Hu, Sheng-Min; Xiang, Sheng-Chang; Sheng, Tianlu; Wu, Xin-Tao; Li, Ya-Min; Inorganic Chemistry 45 (2006) 7173–7181; doi:10.1021/ic060610l

data_4332644
_publ_section_title
;
 Syntheses, Structures, and Properties of High-Nuclear 3d&#x2212;4f
 Clusters with Amino Acid as Ligand:&#x00A0; {Gd6Cu24}, {Tb6Cu26}, and
 {(Ln6Cu24)2Cu} (Ln= Sm, Gd)
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7173
_journal_page_last               7181
_journal_paper_doi               10.1021/ic060610l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H230 Cl26 Cu26 N18 Na4 O234 Tb6'
_chemical_formula_weight         8279.60
_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                75.60
_cell_angle_beta                 88.52
_cell_angle_gamma                80.29
_cell_formula_units_Z            1
_cell_length_a                   18.4045(2)
_cell_length_b                   18.9184(3)
_cell_length_c                   19.8178(2)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.12
_cell_volume                     6586.77(14)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34455
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.034
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .5836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4074
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .21
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.529
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1460
_refine_ls_number_reflns         23108
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1024P)^2^+165.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                17386
_reflns_number_total             23108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060610lsup2.cif
_cod_data_source_block           Tb6Cu26
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6586.74(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332644
_refine_ls_r_factor_ref          0.1159