Structures and Magnetism of Two Novel Heptanuclear Lanthanide-Centered Trigonal Prismatic Clusters: [LnCu6(μ3-OH)3(HL)2(L)4](ClO4)2.25H2O (Ln = La, Tb; H2L = Iminodiacetic Acid)
Qin-De Liu; Song Gao; Jun-Ran Li; Qing-Zhong Zhou; Kai-Bei Yu; Bao-Qing Ma; Shi-Wei Zhang; Xi-Xiang Zhang; Tian-Zhu Jin; Inorganic Chemistry 39 (2000) 2488–2492; doi:10.1021/ic990860k

data_4321021
_publ_section_title
;
 Structures and Magnetism of Two Novel Heptanuclear Lanthanide-Centered
 Trigonal Prismatic Clusters: [LnCu6(\m3-OH)3(HL)2(L)4](ClO4)2.25H2O (Ln =
 La, Tb; H2L = Iminodiacetic Acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2488
_journal_page_last               2492
_journal_paper_doi               10.1021/ic990860k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H85 Cl2 Cu6 La N6 O60'
_chemical_formula_weight         2009.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.6425(14)
_cell_length_b                   12.6425(14)
_cell_length_c                   24.541(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.15
_cell_measurement_theta_min      3.11
_cell_volume                     3396.9(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5324
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        10.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  0.5674
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+9.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                1675
_reflns_number_total             2043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990860k_2.cif
_cod_data_source_block           y621
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4321021