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_4305044
_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            'Ce4 O4 Se3'
_chemical_formula_weight         861.36
_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                   8.5137(6)
_cell_length_b                   4.0482(3)
_cell_length_c                   12.9683(9)
_cell_measurement_reflns_used    674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      3.1
_cell_volume                     446.95(6)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  IPDS
_diffrn_measurement_method       'image plate'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    32.155
_exptl_absorpt_correction_T_max  0.4074
_exptl_absorpt_correction_T_min  0.0620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'HABITUS, W. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    6.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.447
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_coef       0.0410(15)
_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   1.047
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         913
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                899
_reflns_number_total             913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800233c-file013_2.cif
_cod_data_source_block           Ce4O4Se3
_cod_depositor_comments
;
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_original_cell_volume        446.96(6)
_cod_database_code               4305044