#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/84/2208447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208447
loop_
_publ_author_name
'Tobias van Almsick'
'William S. Sheldrick'
_publ_section_title
;
 Tetracaesium octaselenidotetraarsenate(III)
;
_journal_coeditor_code           WM6134
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i41
_journal_page_last               i43
_journal_paper_doi               10.1107/S1600536806003898
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cs4 As4 Se8'
_chemical_formula_structural     'Cs4 (As4 Se8)'
_chemical_formula_sum            'As4 Cs4 Se8'
_chemical_formula_weight         1463.00
_chemical_name_systematic
;
Tetracaesium octaselenidotetraarsenat(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1572(13)
_cell_length_b                   14.862(3)
_cell_length_c                   10.515(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      5.12
_cell_volume                     1087.5(5)
_computing_cell_refinement       'R3m/V Software'
_computing_data_collection       'R3m/V Software (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.056
_exptl_absorpt_correction_T_max  0.092
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1594
_reflns_number_total             1916
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208447
_cod_database_fobs_code          2208447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Cs1 0.85765(9) 0.29650(4) 0.54437(6) 0.0281(2) Uani d 1 Cs
Cs2 0.27440(9) 0.60646(4) 0.06525(6) 0.0303(2) Uani d 1 Cs
Se1 0.53222(14) 0.39975(6) 0.25300(9) 0.0247(2) Uani d 1 Se
Se21 0.06135(14) 0.32341(6) 0.24246(9) 0.0245(2) Uani d 1 Se
Se2 0.62602(14) 0.62158(6) 0.43672(9) 0.0230(2) Uani d 1 Se
Se11 0.81064(14) 0.59227(7) 0.14932(10) 0.0257(2) Uani d 1 Se
As1 0.79060(13) 0.51023(6) 0.33216(8) 0.0184(2) Uani d 1 As
As2 0.25976(13) 0.43913(6) 0.34317(9) 0.0194(2) Uani d 1 As
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs1 0.0284(4) 0.0241(3) 0.0324(4) -0.0005(2) 0.0080(3) 0.0027(2)
Cs2 0.0251(3) 0.0380(4) 0.0278(4) -0.0017(3) 0.0060(3) -0.0016(3)
Se1 0.0247(5) 0.0264(5) 0.0257(5) -0.0087(4) 0.0116(4) -0.0100(4)
Se21 0.0224(5) 0.0256(5) 0.0235(5) -0.0053(4) 0.0012(4) -0.0033(4)
Se2 0.0248(5) 0.0233(5) 0.0208(5) 0.0028(4) 0.0050(4) -0.0019(4)
Se11 0.0258(5) 0.0279(5) 0.0250(5) -0.0013(4) 0.0092(4) 0.0059(4)
As1 0.0153(4) 0.0209(4) 0.0177(4) -0.0003(3) 0.0014(3) 0.0000(3)
As2 0.0199(5) 0.0159(4) 0.0225(5) -0.0004(4) 0.0049(4) -0.0009(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
As2 Se1 As1 . 108.33(5) yes
As1 Se2 As2 3_666 94.98(5) yes
Se11 As1 Se2 . 98.49(5) yes
Se11 As1 Se1 . 104.95(5) yes
Se2 As1 Se1 . 101.59(5) yes
Se21 As2 Se1 . 96.01(5) yes
Se21 As2 Se2 3_666 101.09(5) yes
Se1 As2 Se2 3_666 99.18(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 Se1 4_666 3.6877(13) yes
Cs1 Se11 2_645 3.6966(13) yes
Cs1 Se2 3_666 3.7185(13) yes
Cs1 Se1 . 3.7192(16) yes
Cs1 Se21 4_666 3.7518(14) yes
Cs1 Se21 1_655 3.8114(16) yes
Cs1 Se2 3_766 3.8516(13) yes
Cs1 Se11 3_766 3.8949(16) yes
Cs2 Se11 1_455 3.6352(14) yes
Cs2 Se11 3_665 3.6801(14) yes
Cs2 Se21 3_565 3.7009(16) yes
Cs2 Se11 . 3.7377(14) yes
Cs2 Se21 2 3.8412(14) yes
Cs2 Se1 . 3.8778(14) yes
Cs2 Se1 3_665 3.9099(16) yes
Cs2 Se2 . 4.1289(18) yes
Se1 As2 . 2.4306(13) yes
Se1 As1 . 2.4676(13) yes
Se21 As2 . 2.3223(13) yes
Se2 As1 . 2.4372(13) yes
Se2 As2 3_666 2.4403(15) yes
Se11 As1 . 2.3092(14) yes
As2 Se2 3_666 2.4403(15) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
As2 Se2 As1 Se11 3_666 . -155.96(5) yes
As2 Se2 As1 Se1 3_666 . 96.77(5) yes
As2 Se1 As1 Se11 . . -110.96(6) yes
As2 Se1 As1 Se2 . . -8.79(6) yes
As1 Se1 As2 Se21 . . 178.95(5) yes
As1 Se1 As2 Se2 . 3_666 -78.76(6) yes
