Chalcogen Rich Lanthanide Clusters from Halide Starting Materials (II): Selenido Compounds
Anna Kornienko; J. H. Melman; G. Hall; T. J. Emge; John G. Brennan; Inorganic Chemistry 41 (2002) 121–126; doi:10.1021/ic010740o

data_4317399
_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        'John G. Brennan'
_publ_section_title
;
 Chalcogen Rich Lanthanide Clusters from Halide Starting Materials (II):
 Selenido Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              121
_journal_page_last               126
_journal_paper_doi               10.1021/ic010740o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H56 I2 O7 Se9 Yb4'
_chemical_formula_weight         2161.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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(4)
_cell_angle_beta                 90.59(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            8
_cell_length_a                   19.973(5)
_cell_length_b                   13.052(4)
_cell_length_c                   38.85(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    183(5)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      12.1
_cell_volume                     10127(7)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'XPMA/ZORTEP (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            8816
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.043
_exptl_absorpt_correction_T_max  .6350
_exptl_absorpt_correction_T_min  .2641
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .03
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8058
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                4448
_reflns_number_total             8058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010740o_1.cif
_cod_data_source_block           ybsei
_cod_database_code               4317399