Chalcogen-Rich Lanthanide Clusters: Compounds with Te2-, (TeTe)2-, TePh, TeTePh, (TeTeTe(Ph)TeTe)5-, and [(TeTe)4TePh]9- Ligands; Single Source Precursors to Solid-State Lanthanide Tellurides
Deborah Freedman; Thomas J. Emge; John G. Brennan; Inorganic Chemistry 41 (2002) 492–500; doi:10.1021/ic010981w

data_4317515
_publ_section_title
;
 Chalcogen-Rich Lanthanide Clusters: Compounds with Te2-, (TeTe)2-, TePh,
 TeTePh, (TeTeTe(Ph)TeTe)5-, and [(TeTe)4TePh]9- Ligands; Single Source
 Precursors to Solid-State Lanthanide Tellurides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              492
_journal_page_last               500
_journal_paper_doi               10.1021/ic010981w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C64.5 H62.5 N10.5 Tb4 Te11.07'
_chemical_formula_weight         3033.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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(3)
_cell_angle_beta                 91.50(5)
_cell_angle_gamma                90.00(12)
_cell_formula_units_Z            4
_cell_length_a                   12.850(25)
_cell_length_b                   31.130(15)
_cell_length_c                   20.370(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      6.9
_cell_volume                     8146(16)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local program'
_computing_molecular_graphics    'XPMA/ZORTEP (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(5)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w-\q 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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1453
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            11271
_diffrn_reflns_theta_full        23.13
_diffrn_reflns_theta_max         23.13
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.359
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_correction_T_min  0.4884
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5435
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     610
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                5504
_reflns_number_total             9587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010981w_2.cif
_cod_data_source_block           tb4te11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        8146(18)
_cod_original_formula_sum        'C64.50 H62.50 N10.50 Tb4 Te11.07'
_cod_database_code               4317515