Syntheses and Characterizations of a Series of Novel Ln6Cu24 Clusters with Amino Acids as Ligands
Jian-Jun Zhang; Tian-Lu Sheng; Sheng-Qin Xia; Guido Leibeling; Franc Meyer; Sheng-Min Hu; Rui-Biao Fu; Sheng-Chang Xiang; Xin-Tao Wu; Inorganic Chemistry 43 (2004) 5472–5478; doi:10.1021/ic0497073

data_4311855
_publ_section_title
;
 Syntheses and Characterizations of a Series of Novel Ln6Cu24 Clusters
 with Amino Acids as Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5472
_journal_page_last               5478
_journal_paper_doi               10.1021/ic0497073
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C48 H219 Cl11 Cu24 N12 O163 Tb6'
_chemical_formula_weight         6441.78
_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                101.12
_cell_angle_beta                 103.0460(10)
_cell_angle_gamma                119.7440(10)
_cell_formula_units_Z            1
_cell_length_a                   18.7910(2)
_cell_length_b                   18.8588(3)
_cell_length_c                   19.85930(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.13
_cell_volume                     5552.65(14)
_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_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28765
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6235
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         3.149
_refine_diff_density_min         -4.368
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         19304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+91.3996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                15634
_reflns_number_total             19304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497073si20040307_073207_2.cif
_cod_data_source_block           COMPOUND2
_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        5552.69(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4311855
_refine_ls_r_factor_ref          0.0904