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_4317401
_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 Tm4'
_chemical_formula_weight         2144.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.72(3)
_cell_angle_beta                 103.52(5)
_cell_angle_gamma                114.78(3)
_cell_formula_units_Z            2
_cell_length_a                   11.897(8)
_cell_length_b                   12.008(3)
_cell_length_c                   20.582(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      12.2
_cell_volume                     2504(2)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XCAD4PC
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7831
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.826
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.4020
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.482
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.306
_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         7761
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+36.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                6766
_reflns_number_total             7761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010740o_3.cif
_cod_data_source_block           tmsepi
_cod_original_cell_volume        2504.1(19)
_cod_database_code               4317401