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_4332645
_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            'C154 H482 Cl20 Cu49 N26 O313 Sm12'
_chemical_formula_weight         13334.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   30.1194(10)
_cell_length_b                   27.7611(10)
_cell_length_c                   29.2933(10)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      1.00
_cell_volume                     24449.5(15)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35740
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             13194
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.646
_refine_diff_density_min         -2.843
_refine_diff_density_rms         .440
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.141
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2446
_refine_ls_number_reflns         25703
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.495
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+1616.8540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.3228
_reflns_number_gt                20833
_reflns_number_total             26845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060610lsup3.cif
_cod_data_source_block           Sm12Cu49
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4332645
_refine_ls_r_factor_ref          0.1282