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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102891.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
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data_8102891
loop_
_publ_author_name
'B. C. Chan'
'P. L. Feng'
'Z. Hulvey'
'L. Polykova'
'R. F. Hess'
'K. D. Abney'
'P. K. Dorhout'
_publ_section_title
;
Crystal structure of tetracesium octaselenidodisilicate, Cs₄Si₂Se₈
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              12
_journal_page_last               12
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Cs4 Se8 Si2'
_chemical_formula_weight         875.57
_chemical_name_systematic        'Tetracesium octaselenidodisilicate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.833(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.148(3)
_cell_length_b                   7.5988(14)
_cell_length_c                   10.0568(18)
_cell_measurement_temperature    298(2)
_cell_volume                     983.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3106
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    14.778
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.658551
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.595
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0278
_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/[σ²(Fo²)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                720
_reflns_number_total             772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409815.cff
_cod_data_source_block           pdcd244
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'Cs4 Si2 Se8'
_cod_database_code               8102891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.41163(5) 0.0000 0.14620(8) 0.0321(2) Uani 1 4 i d S . .
Cs2 Cs 0.15960(5) 0.0000 0.28145(8) 0.0320(2) Uani 1 4 i d S . .
Se1 Se 0.31214(8) 0.0000 -0.26844(13) 0.0315(3) Uani 1 4 i d S . .
Se2 Se 0.12580(8) 0.0000 -0.11078(13) 0.0290(3) Uani 1 4 i d S . .
Se3 Se 0.08779(6) 0.24308(8) -0.46476(9) 0.0256(3) Uani 1 8 j d . . .
Si1 Si 0.1553(2) 0.0000 -0.3018(3) 0.0223(7) Uani 1 4 i d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Cs1 Se1 95.40(3) . 5_655 ?
Se1 Cs1 Se2 64.55(3) . . ?
Se1 Cs1 Se2 159.95(4) 5_655 . ?
Se1 Cs1 Se3 143.02(2) . 7 ?
Se1 Cs1 Se3 102.97(2) 5_655 7 ?
Se2 Cs1 Se3 94.10(3) . 7 ?
Se1 Cs1 Se3 143.02(2) . 4_545 ?
Se1 Cs1 Se3 102.97(2) 5_655 4_545 ?
Se2 Cs1 Se3 94.10(3) . 4_545 ?
Se3 Cs1 Se3 62.79(3) 7 4_545 ?
Se1 Cs1 Se2 86.642(19) . 7_545 ?
Se1 Cs1 Se2 96.74(2) 5_655 7_545 ?
Se2 Cs1 Se2 82.728(19) . 7_545 ?
Se3 Cs1 Se2 121.99(3) 7 7_545 ?
Se3 Cs1 Se2 59.75(2) 4_545 7_545 ?
Se1 Cs1 Se2 86.642(19) . 7 ?
Se1 Cs1 Se2 96.74(2) 5_655 7 ?
Se2 Cs1 Se2 82.729(19) . 7 ?
Se3 Cs1 Se2 59.75(2) 7 7 ?
Se3 Cs1 Se2 121.99(3) 4_545 7 ?
Se2 Cs1 Se2 165.45(4) 7_545 7 ?
Se1 Cs1 Se3 143.74(2) . 8_556 ?
Se1 Cs1 Se3 67.05(2) 5_655 8_556 ?
Se2 Cs1 Se3 129.15(3) . 8_556 ?
Se3 Cs1 Se3 35.93(2) 7 8_556 ?
Se3 Cs1 Se3 73.23(3) 4_545 8_556 ?
Se2 Cs1 Se3 125.38(3) 7_545 8_556 ?
Se2 Cs1 Se3 65.57(2) 7 8_556 ?
Se1 Cs1 Se3 143.74(2) . 3_546 ?
Se1 Cs1 Se3 67.05(2) 5_655 3_546 ?
Se2 Cs1 Se3 129.15(3) . 3_546 ?
Se3 Cs1 Se3 73.23(3) 7 3_546 ?
Se3 Cs1 Se3 35.93(2) 4_545 3_546 ?
Se2 Cs1 Se3 65.57(2) 7_545 3_546 ?
Se2 Cs1 Se3 125.38(3) 7 3_546 ?
Se3 Cs1 Se3 60.04(3) 8_556 3_546 ?
Se1 Cs1 Si1 32.55(5) . . ?
Se1 Cs1 Si1 127.94(5) 5_655 . ?
Se2 Cs1 Si1 32.00(5) . . ?
Se3 Cs1 Si1 120.76(4) 7 . ?
Se3 Cs1 Si1 120.76(4) 4_545 . ?
Se2 Cs1 Si1 83.697(19) 7_545 . ?
Se2 Cs1 Si1 83.697(19) 7 . ?
Se3 Cs1 Si1 148.149(19) 8_556 . ?
Se3 Cs1 Si1 148.149(19) 3_546 . ?
Se1 Cs1 Cs2 115.35(3) . . ?
Se1 Cs1 Cs2 149.25(3) 5_655 . ?
Se2 Cs1 Cs2 50.80(3) . . ?
Se3 Cs1 Cs2 52.124(16) 7 . ?
Se3 Cs1 Cs2 52.124(16) 4_545 . ?
Se2 Cs1 Cs2 85.62(2) 7_545 . ?
Se2 Cs1 Cs2 85.62(2) 7 . ?
Se3 Cs1 Cs2 86.55(2) 8_556 . ?
Se3 Cs1 Cs2 86.55(2) 3_546 . ?
Si1 Cs1 Cs2 82.80(5) . . ?
Se1 Cs1 Cs1 48.37(2) . 5_655 ?
Se1 Cs1 Cs1 47.03(2) 5_655 5_655 ?
Se2 Cs1 Cs1 112.92(3) . 5_655 ?
Se3 Cs1 Cs1 139.08(2) 7 5_655 ?
Se3 Cs1 Cs1 139.08(2) 4_545 5_655 ?
Se2 Cs1 Cs1 92.58(2) 7_545 5_655 ?
Se2 Cs1 Cs1 92.58(2) 7 5_655 ?
Se3 Cs1 Cs1 107.45(3) 8_556 5_655 ?
Se3 Cs1 Cs1 107.45(3) 3_546 5_655 ?
Si1 Cs1 Cs1 80.91(5) . 5_655 ?
Cs2 Cs1 Cs1 163.72(2) . 5_655 ?
Se2 Cs2 Se2 91.98(3) . 5 ?
Se2 Cs2 Se3 143.09(2) . 1_556 ?
Se2 Cs2 Se3 68.26(2) 5 1_556 ?
Se2 Cs2 Se3 143.09(2) . 6_556 ?
Se2 Cs2 Se3 68.26(2) 5 6_556 ?
Se3 Cs2 Se3 59.07(3) 1_556 6_556 ?
Se2 Cs2 Se3 93.15(3) . 7 ?
Se2 Cs2 Se3 148.591(14) 5 7 ?
Se3 Cs2 Se3 89.78(2) 1_556 7 ?
Se3 Cs2 Se3 120.21(2) 6_556 7 ?
Se2 Cs2 Se3 93.15(3) . 4_545 ?
Se2 Cs2 Se3 148.591(14) 5 4_545 ?
Se3 Cs2 Se3 120.21(2) 1_556 4_545 ?
Se3 Cs2 Se3 89.78(2) 6_556 4_545 ?
Se3 Cs2 Se3 61.90(3) 7 4_545 ?
Se2 Cs2 Se1 85.34(2) . 7 ?
Se2 Cs2 Se1 96.195(19) 5 7 ?
Se3 Cs2 Se1 67.20(2) 1_556 7 ?
Se3 Cs2 Se1 126.13(3) 6_556 7 ?
Se3 Cs2 Se1 53.47(2) 7 7 ?
Se3 Cs2 Se1 115.10(3) 4_545 7 ?
Se2 Cs2 Se1 85.34(2) . 7_545 ?
Se2 Cs2 Se1 96.195(19) 5 7_545 ?
Se3 Cs2 Se1 126.13(3) 1_556 7_545 ?
Se3 Cs2 Se1 67.20(2) 6_556 7_545 ?
Se3 Cs2 Se1 115.10(3) 7 7_545 ?
Se3 Cs2 Se1 53.47(2) 4_545 7_545 ?
Se1 Cs2 Se1 164.73(4) 7 7_545 ?
Se2 Cs2 Se1 156.06(3) . 1_556 ?
Se2 Cs2 Se1 111.96(3) 5 1_556 ?
Se3 Cs2 Se1 53.73(2) 1_556 1_556 ?
Se3 Cs2 Se1 53.73(2) 6_556 1_556 ?
Se3 Cs2 Se1 66.58(2) 7 1_556 ?
Se3 Cs2 Se1 66.58(2) 4_545 1_556 ?
Se1 Cs2 Se1 91.81(2) 7 1_556 ?
Se1 Cs2 Se1 91.81(2) 7_545 1_556 ?
Se2 Cs2 Si1 172.49(5) . 1_556 ?
Se2 Cs2 Si1 80.52(5) 5 1_556 ?
Se3 Cs2 Si1 33.12(2) 1_556 1_556 ?
Se3 Cs2 Si1 33.12(2) 6_556 1_556 ?
Se3 Cs2 Si1 93.29(4) 7 1_556 ?
Se3 Cs2 Si1 93.29(4) 4_545 1_556 ?
Se1 Cs2 Si1 95.41(2) 7 1_556 ?
Se1 Cs2 Si1 95.41(2) 7_545 1_556 ?
Se1 Cs2 Si1 31.44(4) 1_556 1_556 ?
Se2 Cs2 Cs1 50.62(2) . . ?
Se2 Cs2 Cs1 142.60(3) 5 . ?
Se3 Cs2 Cs1 140.572(18) 1_556 . ?
Se3 Cs2 Cs1 140.572(18) 6_556 . ?
Se3 Cs2 Cs1 51.190(19) 7 . ?
Se3 Cs2 Cs1 51.190(19) 4_545 . ?
Se1 Cs2 Cs1 82.37(2) 7 . ?
Se1 Cs2 Cs1 82.37(2) 7_545 . ?
Se1 Cs2 Cs1 105.44(3) 1_556 . ?
Si1 Cs2 Cs1 136.88(4) 1_556 . ?
Se2 Cs2 Cs1 92.770(18) . 3_445 ?
Se2 Cs2 Cs1 49.484(12) 5 3_445 ?
Se3 Cs2 Cs1 96.52(2) 1_556 3_445 ?
Se3 Cs2 Cs1 50.535(17) 6_556 3_445 ?
Se3 Cs2 Cs1 160.562(16) 7 3_445 ?
Se3 Cs2 Cs1 99.296(19) 4_545 3_445 ?
Se1 Cs2 Cs1 145.60(2) 7 3_445 ?
Se1 Cs2 Cs1 47.08(2) 7_545 3_445 ?
Se1 Cs2 Cs1 102.645(18) 1_556 3_445 ?
Si1 Cs2 Cs1 82.38(3) 1_556 3_445 ?
Cs1 Cs2 Cs1 122.130(15) . 3_445 ?
Si1 Se1 Cs1 86.33(8) . . ?
Si1 Se1 Cs1 170.93(9) . 5_655 ?
Cs1 Se1 Cs1 84.60(3) . 5_655 ?
Si1 Se1 Cs2 97.17(2) . 7 ?
Cs1 Se1 Cs2 93.06(2) . 7 ?
Cs1 Se1 Cs2 83.33(2) 5_655 7 ?
Si1 Se1 Cs2 97.17(2) . 7_545 ?
Cs1 Se1 Cs2 93.06(2) . 7_545 ?
Cs1 Se1 Cs2 83.33(2) 5_655 7_545 ?
Cs2 Se1 Cs2 164.73(4) 7 7_545 ?
Si1 Se1 Cs2 83.76(8) . 1_554 ?
Cs1 Se1 Cs2 170.09(4) . 1_554 ?
Cs1 Se1 Cs2 105.31(3) 5_655 1_554 ?
Cs2 Se1 Cs2 88.19(2) 7 1_554 ?
Cs2 Se1 Cs2 88.19(2) 7_545 1_554 ?
Si1 Se2 Cs1 84.70(8) . . ?
Si1 Se2 Cs2 163.28(8) . . ?
Cs1 Se2 Cs2 78.58(3) . . ?
Si1 Se2 Cs2 108.70(8) . 5 ?
Cs1 Se2 Cs2 166.60(4) . 5 ?
Cs2 Se2 Cs2 88.02(3) . 5 ?
Si1 Se2 Cs1 90.41(2) . 7_545 ?
Cs1 Se2 Cs1 97.272(19) . 7_545 ?
Cs2 Se2 Cs1 91.70(2) . 7_545 ?
Cs2 Se2 Cs1 82.989(19) 5 7_545 ?
Si1 Se2 Cs1 90.41(2) . 7 ?
Cs1 Se2 Cs1 97.271(19) . 7 ?
Cs2 Se2 Cs1 91.70(2) . 7 ?
Cs2 Se2 Cs1 82.989(19) 5 7 ?
Cs1 Se2 Cs1 165.45(4) 7_545 7 ?
Si1 Se3 Se3 102.64(8) . 2_554 ?
Si1 Se3 Cs2 84.87(7) . 1_554 ?
Se3 Se3 Cs2 118.73(4) 2_554 1_554 ?
Si1 Se3 Cs1 90.54(7) . 7 ?
Se3 Se3 Cs1 75.60(4) 2_554 7 ?
Cs2 Se3 Cs1 165.58(3) 1_554 7 ?
Si1 Se3 Cs2 96.36(7) . 7 ?
Se3 Se3 Cs2 146.32(2) 2_554 7 ?
Cs2 Se3 Cs2 90.22(2) 1_554 7 ?
Cs1 Se3 Cs2 76.69(2) 7 7 ?
Si1 Se3 Cs1 157.03(6) . 3_454 ?
Se3 Se3 Cs1 68.47(3) 2_554 3_454 ?
Cs2 Se3 Cs1 81.62(3) 1_554 3_454 ?
Cs1 Se3 Cs1 106.77(3) 7 3_454 ?
Cs2 Se3 Cs1 102.16(2) 7 3_454 ?
Se2 Si1 Se1 124.42(13) . . ?
Se2 Si1 Se3 113.72(9) . 6 ?
Se1 Si1 Se3 98.32(9) . 6 ?
Se2 Si1 Se3 113.72(9) . . ?
Se1 Si1 Se3 98.32(9) . . ?
Se3 Si1 Se3 105.63(11) 6 . ?
Se2 Si1 Cs1 63.30(7) . . ?
Se1 Si1 Cs1 61.12(7) . . ?
Se3 Si1 Cs1 125.71(6) 6 . ?
Se3 Si1 Cs1 125.71(6) . . ?
Se2 Si1 Cs2 170.78(11) . 1_554 ?
Se1 Si1 Cs2 64.80(8) . 1_554 ?
Se3 Si1 Cs2 62.01(7) 6 1_554 ?
Se3 Si1 Cs2 62.01(7) . 1_554 ?
Cs1 Si1 Cs2 125.92(7) . 1_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Se1 3.6097(15) . ?
Cs1 Se1 3.6871(14) 5_655 ?
Cs1 Se2 3.6908(14) . ?
Cs1 Se3 3.7476(11) 7 ?
Cs1 Se3 3.7476(11) 4_545 ?
Cs1 Se2 3.8302(7) 7_545 ?
Cs1 Se2 3.8302(7) 7 ?
Cs1 Se3 3.9021(11) 8_556 ?
Cs1 Se3 3.9021(11) 3_546 ?
Cs1 Si1 4.114(3) . ?
Cs1 Cs2 4.6802(13) . ?
Cs1 Cs1 4.9113(16) 5_655 ?
Cs2 Se2 3.7002(15) . ?
Cs2 Se2 3.7162(15) 5 ?
Cs2 Se3 3.7468(11) 1_556 ?
Cs2 Se3 3.7468(11) 6_556 ?
Cs2 Se3 3.7963(11) 7 ?
Cs2 Se3 3.7963(11) 4_545 ?
Cs2 Se1 3.8334(7) 7 ?
Cs2 Se1 3.8334(7) 7_545 ?
Cs2 Se1 3.8466(16) 1_556 ?
Cs2 Si1 4.226(3) 1_556 ?
Cs2 Cs1 5.0006(9) 3_445 ?
Se1 Si1 2.218(3) . ?
Se1 Cs1 3.6871(14) 5_655 ?
Se1 Cs2 3.8334(7) 7 ?
Se1 Cs2 3.8334(7) 7_545 ?
Se1 Cs2 3.8466(16) 1_554 ?
Se2 Si1 2.190(3) . ?
Se2 Cs2 3.7162(15) 5 ?
Se2 Cs1 3.8302(7) 7_545 ?
Se2 Cs1 3.8302(7) 7 ?
Se3 Si1 2.3185(18) . ?
Se3 Se3 2.3638(16) 2_554 ?
Se3 Cs2 3.7468(11) 1_554 ?
Se3 Cs1 3.7476(11) 7 ?
Se3 Cs2 3.7963(11) 7 ?
Se3 Cs1 3.9021(11) 3_454 ?
Si1 Se3 2.3185(18) 6 ?
Si1 Cs2 4.226(3) 1_554 ?
