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_4317514
_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            'C82 H80 N14 Sm4 Te11'
_chemical_formula_weight         3266.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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(2)
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   12.191(5)
_cell_length_b                   27.484(5)
_cell_length_c                   28.484(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(5)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.5
_cell_volume                     9540(5)
_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      123(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13927
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.770
_exptl_absorpt_correction_T_max  0.5399
_exptl_absorpt_correction_T_min  0.3893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.578
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13188
_refine_ls_number_restraints     1388
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+360.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                8550
_reflns_number_total             13188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010981w_1.cif
_cod_data_source_block           sm4te11
_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_database_code               4317514