Cluster-Type Basic Lanthanide Iodides [M6(μ6-O)(μ3-OH)8(H2O)24]I8(H2O)8(M = Nd, Eu, Tb, Dy)
Mudring, Anja-Verena; Timofte, Tudor; Babai, Arash; Inorganic Chemistry 45 (2006) 5162–5166; doi:10.1021/ic051234s

data_4331605
_publ_section_title
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 Cluster-Type Basic Lanthanide Iodides
 [M6(\m6-O)(\m3-OH)8(H2O)24]I8(H2O)8(M = Nd, Eu, Tb, Dy)
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_journal_coden_ASTM              INOCAJ
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5166
_journal_paper_doi               10.1021/ic051234s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'H144 I16 O82 Tb12'
_chemical_formula_weight         5394.59
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n 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                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.9634(5)
_cell_length_b                   14.8613(7)
_cell_length_c                   14.9188(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2874.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1255
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46926
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    11.664
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2428
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                3138
_reflns_number_total             4182
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic051234ssup4.cif
_cod_data_source_block           abscor
_cod_depositor_comments
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 Changing the capitalization of _atom_type_symbol data item
 values and updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-05
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_cod_original_formula_sum        'h144 i16 o82 tb12'
_cod_database_code               4331605