#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:20:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179372 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/69/4326941.cif $
#------------------------------------------------------------------------------
#
# 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.
#
data_4326941
loop_
_publ_author_name
'Christopher C. Underwood'
'Matthew Mann'
'Colin D. McMillen'
'Joseph W. Kolis'
_publ_contact_author_address
;
Department of Chemistry 
Clemson University 
Clemson, SC, 29634
USA
;
_publ_contact_author_email       kjoseph@clemson.edu
_publ_contact_author_fax         864-656-6613
_publ_contact_author_name        'Joseph W. Kolis'
_publ_contact_author_phone       864-656-4739
_publ_section_title
;
 Hydrothermal Descriptive Chemistry and Single Crystal Structure
 Determination of Cesium and Rubidium Thorium Fluorides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11825
_journal_page_last               11831
_journal_paper_doi               10.1021/ic2019555
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'F13 Th3, Cs'
_chemical_formula_sum            'Cs F13 Th3'
_chemical_formula_weight         1076.03
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-09-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1830(16)
_cell_length_b                   7.5780(15)
_cell_length_c                   8.6244(17)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.58
_cell_volume                     534.81(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       dtprofit.ref
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4235
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.58
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    45.119
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.682
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.002
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.500
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0078(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1008
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0098P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                887
_reflns_number_total             1008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019555_si_004_1.cif
_cod_data_source_block           mm246-1
_cod_database_code               4326941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, 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_calc_flag
_atom_site_refinement_flags
Th1 Th 0.5000 0.38981(17) 0.58555(12) 0.0047(3) Uani 1 2 d S
Th2 Th 0.24847(14) 0.10581(8) 0.92314(12) 0.0035(2) Uani 1 1 d .
Cs1 Cs 0.0000 0.6073(3) 0.7932(2) 0.0154(6) Uani 1 2 d S
F1 F 0.0000 -0.057(2) 0.9389(16) 0.002(3) Uani 1 2 d SU
F2 F 0.5000 0.133(2) 0.765(2) 0.019(4) Uani 1 2 d SU
F3 F 0.2473(14) 0.3233(17) 0.7292(16) 0.015(3) Uani 1 1 d .
F4 F 0.1989(15) 0.0470(15) 1.1853(14) 0.008(2) Uani 1 1 d .
F5 F 0.5000 0.112(2) 1.0557(19) 0.011(4) Uani 1 2 d SU
F6 F 0.0000 0.268(2) 0.9512(16) 0.006(4) Uani 1 2 d SU
F7 F 0.3322(16) -0.1866(17) 0.9527(12) 0.012(3) Uani 1 1 d .
F8 F 0.6936(15) 0.6134(15) 0.5417(13) 0.010(2) Uani 1 1 d U
F9 F 0.5000 0.467(3) 0.323(2) 0.016(4) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Th Th -7.2400 8.8979 '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
F9 Th1 F9 137.59(13) 2_665 .
F9 Th1 F8 78.7(5) 2_665 .
F9 Th1 F8 70.3(4) . .
F9 Th1 F8 78.7(5) 2_665 4_655
F9 Th1 F8 70.3(4) . 4_655
F8 Th1 F8 84.8(6) . 4_655
F9 Th1 F7 137.3(4) 2_665 3_554
F9 Th1 F7 72.2(5) . 3_554
F8 Th1 F7 141.7(4) . 3_554
F8 Th1 F7 90.0(4) 4_655 3_554
F9 Th1 F7 137.3(4) 2_665 2_654
F9 Th1 F7 72.2(5) . 2_654
F8 Th1 F7 90.0(4) . 2_654
F8 Th1 F7 141.7(4) 4_655 2_654
F7 Th1 F7 71.2(6) 3_554 2_654
F9 Th1 F3 69.6(4) 2_665 4_655
F9 Th1 F3 122.6(3) . 4_655
F8 Th1 F3 70.3(4) . 4_655
F8 Th1 F3 142.6(4) 4_655 4_655
F7 Th1 F3 126.8(4) 3_554 4_655
F7 Th1 F3 67.8(4) 2_654 4_655
F9 Th1 F3 69.6(4) 2_665 .
F9 Th1 F3 122.6(3) . .
F8 Th1 F3 142.6(4) . .
F8 Th1 F3 70.3(4) 4_655 .
F7 Th1 F3 67.8(4) 3_554 .
F7 Th1 F3 126.8(4) 2_654 .
F3 Th1 F3 114.2(6) 4_655 .
F9 Th1 F2 79.4(7) 2_665 .
F9 Th1 F2 143.0(7) . .
F8 Th1 F2 131.6(3) . .
F8 Th1 F2 131.6(3) 4_655 .
F7 Th1 F2 77.9(5) 3_554 .
F7 Th1 F2 77.9(5) 2_654 .
F3 Th1 F2 61.8(3) 4_655 .
F3 Th1 F2 61.8(3) . .
F9 Th1 Th2 67.9(4) 2_665 4_655
F9 Th1 Th2 143.7(3) . 4_655
F8 Th1 Th2 98.7(3) . 4_655
F8 Th1 Th2 144.9(3) 4_655 4_655
F7 Th1 Th2 106.8(3) 3_554 4_655
F7 Th1 Th2 73.4(3) 2_654 4_655
F3 Th1 Th2 29.3(3) 4_655 4_655
F3 Th1 Th2 87.6(3) . 4_655
F2 Th1 Th2 32.92(18) . 4_655
F9 Th1 Th2 67.9(4) 2_665 .
F9 Th1 Th2 143.7(3) . .
F8 Th1 Th2 144.9(3) . .
F8 Th1 Th2 98.7(3) 4_655 .
F7 Th1 Th2 73.4(3) 3_554 .
F7 Th1 Th2 106.8(3) 2_654 .
F3 Th1 Th2 87.6(3) 4_655 .
F3 Th1 Th2 29.3(3) . .
F2 Th1 Th2 32.92(18) . .
Th2 Th1 Th2 59.24(4) 4_655 .
F9 Th1 Cs1 60.37(8) 2_665 1_655
F9 Th1 Cs1 106.1(2) . 1_655
F8 Th1 Cs1 39.8(3) . 1_655
F8 Th1 Cs1 113.0(3) 4_655 1_655
F7 Th1 Cs1 155.3(3) 3_554 1_655
F7 Th1 Cs1 84.8(3) 2_654 1_655
F3 Th1 Cs1 32.9(3) 4_655 1_655
F3 Th1 Cs1 127.1(3) . 1_655
F2 Th1 Cs1 92.1(2) . 1_655
Th2 Th1 Cs1 59.42(3) 4_655 1_655
Th2 Th1 Cs1 109.92(4) . 1_655
F7 Th2 F4 76.4(4) . .
F7 Th2 F3 138.2(4) . .
F4 Th2 F3 145.2(4) . .
F7 Th2 F5 73.1(5) . .
F4 Th2 F5 71.7(5) . .
F3 Th2 F5 109.6(5) . .
F7 Th2 F1 75.6(5) . .
F4 Th2 F1 72.4(4) . .
F3 Th2 F1 113.6(4) . .
F5 Th2 F1 136.8(5) . .
F7 Th2 F6 136.7(5) . .
F4 Th2 F6 81.5(4) . .
F3 Th2 F6 73.0(4) . .
F5 Th2 F6 133.2(5) . .
F1 Th2 F6 62.3(5) . .
F7 Th2 F4 71.6(4) . 3_554
F4 Th2 F4 135.0(3) . 3_554
F3 Th2 F4 74.2(4) . 3_554
F5 Th2 F4 125.1(5) . 3_554
F1 Th2 F4 69.7(4) . 3_554
F6 Th2 F4 101.1(4) . 3_554
F7 Th2 F8 137.3(4) . 2_665
F4 Th2 F8 78.0(4) . 2_665
F3 Th2 F8 71.5(4) . 2_665
F5 Th2 F8 66.6(5) . 2_665
F1 Th2 F8 127.0(4) . 2_665
F6 Th2 F8 70.7(5) . 2_665
F4 Th2 F8 145.7(4) 3_554 2_665
F7 Th2 F2 84.1(5) . .
F4 Th2 F2 133.8(5) . .
F3 Th2 F2 63.4(5) . .
F5 Th2 F2 62.7(4) . .
F1 Th2 F2 141.5(6) . .
F6 Th2 F2 136.0(5) . .
F4 Th2 F2 73.0(5) 3_554 .
F8 Th2 F2 89.8(5) 2_665 .
F7 Th2 Th2 107.1(3) . 4
F4 Th2 Th2 80.0(3) . 4
F3 Th2 Th2 89.8(3) . 4
F5 Th2 Th2 150.9(4) . 4
F1 Th2 Th2 31.5(3) . 4
F6 Th2 Th2 31.6(3) . 4
F4 Th2 Th2 80.2(3) 3_554 4
F8 Th2 Th2 101.4(3) 2_665 4
F2 Th2 Th2 146.1(4) . 4
F7 Th2 Th2 72.9(3) . 4_655
F4 Th2 Th2 100.0(3) . 4_655
F3 Th2 Th2 90.2(3) . 4_655
F5 Th2 Th2 29.1(4) . 4_655
F1 Th2 Th2 148.5(3) . 4_655
F6 Th2 Th2 148.4(3) . 4_655
F4 Th2 Th2 99.8(3) 3_554 4_655
F8 Th2 Th2 78.6(3) 2_665 4_655
F2 Th2 Th2 33.9(4) . 4_655
Th2 Th2 Th2 180.00(3) 4 4_655
F7 Th2 Th1 115.0(3) . .
F4 Th2 Th1 149.3(3) . .
F3 Th2 Th1 30.8(3) . .
F5 Th2 Th1 84.1(4) . .
F1 Th2 Th1 136.8(3) . .
F6 Th2 Th1 103.1(3) . .
F4 Th2 Th1 74.6(3) 3_554 .
F8 Th2 Th1 75.1(3) 2_665 .
F2 Th2 Th1 32.9(4) . .
Th2 Th2 Th1 119.618(19) 4 .
Th2 Th2 Th1 60.382(19) 4_655 .
F1 Cs1 F6 125.8(4) 1_565 .
F1 Cs1 F3 136.3(3) 1_565 4
F6 Cs1 F3 56.8(3) . 4
F1 Cs1 F3 136.3(3) 1_565 .
F6 Cs1 F3 56.8(3) . .
F3 Cs1 F3 84.6(5) 4 .
F1 Cs1 F6 98.5(4) 1_565 2_564
F6 Cs1 F6 135.7(4) . 2_564
F3 Cs1 F6 92.5(3) 4 2_564
F3 Cs1 F6 92.5(3) . 2_564
F1 Cs1 F4 53.1(3) 1_565 3_564
F6 Cs1 F4 148.6(2) . 3_564
F3 Cs1 F4 150.4(3) 4 3_564
F3 Cs1 F4 100.9(3) . 3_564
F6 Cs1 F4 58.5(3) 2_564 3_564
F1 Cs1 F4 53.1(3) 1_565 2_564
F6 Cs1 F4 148.6(2) . 2_564
F3 Cs1 F4 100.9(3) 4 2_564
F3 Cs1 F4 150.4(3) . 2_564
F6 Cs1 F4 58.5(3) 2_564 2_564
F4 Cs1 F4 60.7(4) 3_564 2_564
F1 Cs1 F8 106.1(3) 1_565 1_455
F6 Cs1 F8 108.6(3) . 1_455
F3 Cs1 F8 51.7(3) 4 1_455
F3 Cs1 F8 113.5(3) . 1_455
F6 Cs1 F8 51.2(2) 2_564 1_455
F4 Cs1 F8 100.5(3) 3_564 1_455
F4 Cs1 F8 54.4(3) 2_564 1_455
F1 Cs1 F8 106.1(3) 1_565 4_655
F6 Cs1 F8 108.6(3) . 4_655
F3 Cs1 F8 113.5(3) 4 4_655
F3 Cs1 F8 51.7(3) . 4_655
F6 Cs1 F8 51.2(2) 2_564 4_655
F4 Cs1 F8 54.4(3) 3_564 4_655
F4 Cs1 F8 100.5(3) 2_564 4_655
F8 Cs1 F8 98.3(4) 1_455 4_655
F1 Cs1 F7 54.1(2) 1_565 1_565
F6 Cs1 F7 102.4(3) . 1_565
F3 Cs1 F7 159.2(3) 4 1_565
F3 Cs1 F7 82.3(3) . 1_565
F6 Cs1 F7 104.1(3) 2_564 1_565
F4 Cs1 F7 49.0(3) 3_564 1_565
F4 Cs1 F7 98.4(3) 2_564 1_565
F8 Cs1 F7 149.0(3) 1_455 1_565
F8 Cs1 F7 69.9(3) 4_655 1_565
F1 Cs1 F7 54.1(2) 1_565 4_565
F6 Cs1 F7 102.4(3) . 4_565
F3 Cs1 F7 82.3(3) 4 4_565
F3 Cs1 F7 159.2(3) . 4_565
F6 Cs1 F7 104.1(3) 2_564 4_565
F4 Cs1 F7 98.4(3) 3_564 4_565
F4 Cs1 F7 49.0(3) 2_564 4_565
F8 Cs1 F7 69.9(3) 1_455 4_565
F8 Cs1 F7 149.0(3) 4_655 4_565
F7 Cs1 F7 105.1(4) 1_565 4_565
F1 Cs1 F8 98.5(3) 1_565 2_665
F6 Cs1 F8 47.9(2) . 2_665
F3 Cs1 F8 103.8(3) 4 2_665
F3 Cs1 F8 47.6(3) . 2_665
F6 Cs1 F8 133.6(2) 2_564 2_665
F4 Cs1 F8 101.1(3) 3_564 2_665
F4 Cs1 F8 151.4(3) 2_564 2_665
F8 Cs1 F8 153.90(12) 1_455 2_665
F8 Cs1 F8 82.7(3) 4_655 2_665
F7 Cs1 F8 55.6(3) 1_565 2_665
F7 Cs1 F8 120.8(3) 4_565 2_665
Th2 F1 Th2 117.1(7) . 4
Th2 F1 Cs1 116.1(3) . 1_545
Th2 F1 Cs1 116.1(3) 4 1_545
Th1 F2 Th2 114.1(5) . 4_655
Th1 F2 Th2 114.1(5) . .
Th2 F2 Th2 112.2(8) 4_655 .
Th2 F3 Th1 119.9(5) . .
Th2 F3 Cs1 112.0(4) . .
Th1 F3 Cs1 120.7(5) . .
Th2 F4 Th2 153.2(6) . 3
Th2 F4 Cs1 102.2(4) . 2_565
Th2 F4 Cs1 103.4(4) 3 2_565
Th2 F5 Th2 121.8(7) . 4_655
Th2 F6 Th2 116.8(7) 4 .
Th2 F6 Cs1 114.0(4) 4 .
Th2 F6 Cs1 114.0(4) . .
Th2 F6 Cs1 104.7(4) 4 2_565
Th2 F6 Cs1 104.7(4) . 2_565
Cs1 F6 Cs1 100.1(5) . 2_565
Th2 F7 Th1 147.5(5) . 2_655
Th2 F7 Cs1 99.0(4) . 1_545
Th1 F7 Cs1 111.1(4) 2_655 1_545
Th1 F8 Th2 146.9(6) . 2_664
Th1 F8 Cs1 113.2(4) . 1_655
Th2 F8 Cs1 98.1(4) 2_664 1_655
Th1 F8 Cs1 103.0(4) . 2_664
Th2 F8 Cs1 91.2(3) 2_664 2_664
Cs1 F8 Cs1 82.0(3) 1_655 2_664
Th1 F9 Th1 166.6(10) 2_664 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 F9 2.32(2) 2_665
Th1 F9 2.34(2) .
Th1 F8 2.350(12) .
Th1 F8 2.350(12) 4_655
Th1 F7 2.360(12) 3_554
Th1 F7 2.360(12) 2_654
Th1 F3 2.463(12) 4_655
Th1 F3 2.463(12) .
Th1 F2 2.482(19) .
Th2 F7 2.333(13) .
Th2 F4 2.340(12) .
Th2 F3 2.348(13) .
Th2 F5 2.355(8) .
Th2 F1 2.384(8) .
Th2 F6 2.388(9) .
Th2 F4 2.390(12) 3_554
Th2 F8 2.408(11) 2_665
Th2 F2 2.480(11) .
Cs1 F1 2.835(16) 1_565
Cs1 F6 2.911(16) .
Cs1 F3 3.005(12) 4
Cs1 F3 3.005(12) .
Cs1 F6 3.097(14) 2_564
Cs1 F4 3.222(12) 3_564
Cs1 F4 3.222(12) 2_564
Cs1 F8 3.315(12) 1_455
Cs1 F8 3.315(12) 4_655
Cs1 F7 3.424(12) 1_565
Cs1 F7 3.424(12) 4_565
F1 Th2 2.384(8) 4
F1 Cs1 2.835(16) 1_545
F2 Th2 2.480(11) 4_655
F4 Th2 2.390(12) 3
F4 Cs1 3.222(12) 2_565
F5 Th2 2.355(8) 4_655
F6 Th2 2.388(9) 4
F6 Cs1 3.097(14) 2_565
F7 Th1 2.360(12) 2_655
F7 Cs1 3.424(12) 1_545
F8 Th2 2.408(11) 2_664
F8 Cs1 3.315(12) 1_655
F9 Th1 2.32(2) 2_664
