CeAsSe-Synthesis, Crystal Structure, and Physical Properties
Andreas Schlechte; Rainer Niewa; Yurii Prots; W. Schnelle; Marcus Schmidt; Rüdiger Kniep; Inorganic Chemistry 48 (2009) 2277–2284; doi:10.1021/ic802246g

data_4301628
_publ_contact_author_address
;
Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
N\"othnitzer Str. 40
D-01187 Dresden
Germany
;
_publ_contact_author_email       prots@cpfs.mpg.de
_publ_contact_author_fax         '+49 (0)351 4646 4002'
_publ_contact_author_name        'Yurii Prots'
_publ_contact_author_phone       '+49 (0)351 4646 2223'
_publ_section_title
;
CeAsSe-Synthesis, Crystal Structure, and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2277
_journal_page_last               2284
_journal_paper_doi               10.1021/ic802246g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'As Ce Se'
_chemical_formula_weight         294
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-11-21T12:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.79690(10)
_cell_length_b                   5.76640(10)
_cell_length_c                   17.8196(6)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      8.02
_cell_measurement_theta_min      49.03
_cell_volume                     595.66(2)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -90.0000 - 270.0000
         Image width: 0.6000
            Exp time: 35.0000
       Rotation axis: Phi
               Omega: -15.0000
                 Chi: -30.0000
                 Phi: 0.0000
                 XTD: 48.0200
              2theta: -30.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Saturn724+ (2x2 bin mode)'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5807
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        34.51
_diffrn_reflns_theta_max         34.51
_diffrn_reflns_theta_min         2.29
_diffrn_source_current           34.0000
_diffrn_source_power             1.7000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    38.18
_exptl_absorpt_correction_T_max  0.1480
_exptl_absorpt_correction_T_min  0.0770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            'metallic light silver'
_exptl_crystal_density_diffrn    6.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.76
_refine_ls_extinction_coef       0.00225(11)
_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   0.924
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.029
_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^)+(0.0157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                1175
_reflns_number_total             1404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802246g_si_001.cif
_cod_data_source_block           as581c_CeAsSe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_database_code               4301628