Rare-Earth Metal(III) Oxide Selenides M4O4Se[Se2] (M = La, Ce, Pr, Nd, Sm) with Discrete Diselenide Units: Crystal Structures, Magnetic Frustration, and Other Properties
Sabine Strobel; Amitava Choudhury; Peter K. Dorhout; Christian Lipp; Thomas Schleid; Inorganic Chemistry 47 (2008) 4936–4944; doi:10.1021/ic800233c

data_4305047
_publ_section_title
;
Rare-Earth Metal(III) Oxide Selenides M4O4Se[Se2] (M = La, Ce, Pr, Nd, Sm)
with Discrete Diselenide Units: Crystal Structures, Magnetic Frustration,
and Other Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4936
_journal_page_last               4944
_journal_paper_doi               10.1021/ic800233c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'O4 Se3 Sm4'
_chemical_formula_weight         902.28
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4008(5)
_cell_length_b                   3.9404(3)
_cell_length_c                   12.6383(6)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.02
_cell_volume                     418.36(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3229
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    40.664
_exptl_absorpt_correction_T_max  0.1144
_exptl_absorpt_correction_T_min  0.0396
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'HABITUS, W. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    7.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.347
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(9)
_refine_ls_extinction_coef       0.0049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         585
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0299P)^2^+4.5523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                582
_reflns_number_total             585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800233c-file013_5.cif
_cod_data_source_block           Sm4O4Se3
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4305047