Chalcogen-Rich Lanthanide Clusters: Cluster Reactivity and the Influence of Ancillary Ligands on Structure
Anna Y. Kornienko; Thomas J. Emge; John G. Brennan; Journal of the American Chemical Society 123 (2001) 11933–11939; doi:10.1021/ja011487u

data_4115827
_publ_contact_author_address
; 
 Department of Chemistry 
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       bren@rutchem.rutgers.edu
_publ_contact_author_name        'J. G. Brennan'
_publ_section_title
;
 Chalcogen-Rich Lanthanide Clusters: Cluster Reactivity and the Influence
 of Ancillary Ligands on Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11933
_journal_page_last               11939
_journal_paper_doi               10.1021/ja011487u
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         '(py)8Yb4Se(Se2)4(TeC6H5)(SeTeC6H5) + 2(py)'
_chemical_formula_sum            'C62 H60 N10 Se10 Te2 Yb4'
_chemical_formula_weight         2682.16
_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(7)
_cell_angle_beta                 91.25(4)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            4
_cell_length_a                   12.305(6)
_cell_length_b                   31.220(19)
_cell_length_c                   19.105(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      8.2
_cell_volume                     7338(7)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius CAD4 difractometer'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12411
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.835
_exptl_absorpt_correction_T_max  0.7715
_exptl_absorpt_correction_T_min  0.3500
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.369
_refine_diff_density_min         -3.300
_refine_diff_density_rms         0.393
_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     769
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                5933
_reflns_number_total             10633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011487u_1.cif
_cod_data_source_block           ybseteph_c
_cod_database_code               4115827