#------------------------------------------------------------------------------
#$Date: 2019-04-29 16:48:35 +0300 (Mon, 29 Apr 2019) $
#$Revision: 214828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000228.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_3000228
loop_
_publ_author_name
'Reiner, G.'
'Wartchow, R.'
_publ_contact_author
;    
    Concerning the crystal structure :
    Rudolf Wartchow
    Institut für Anorganische Chemie
    Leibniz-Universität Hannover
    Callinstr. 9
    D-30167 Hannover
;
_publ_section_related_literature
;    
 Reiner, G., Wartchow, R. (2019).
 Ueber Kaliumchlorat, K Cl O3, Rubidiumchlorat, Rb Cl O3, und
 Caesiumchlorat, Cs Cl O3 .
 Institutionelles Repositorium der Leibniz Universitaet Hannover 
;
_publ_section_title
;
 On Potassiumchlorate, K Cl O3, Rubidiumchlorate, Rb Cl O3, and
 Cesiumchlorate, Cs Cl O3 . IV. Crystal structure of Cs Cl O3 at 298 K
;
_journal_name_full
'Institutionelles Repositorium der Leibniz Universitaet Hannover'
_journal_paper_doi               10.15488/4740
_journal_year                    2019
_chemical_compound_source        synthetic
_chemical_formula_moiety         'Cl O3, Cs'
_chemical_formula_sum            'Cl Cs O3'
_chemical_formula_weight         216.36
_chemical_name_systematic
;    
   cesium chlorate(V)
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.424(1)
_cell_length_b                   6.424(1)
_cell_length_c                   8.254(1)
_cell_measurement_temperature    298(2)
_cell_volume                     294.99(7)
_computing_data_collection       'Stoe two circle software'
_computing_data_reduction
;
  Stoe two circle software and  SHELX76 (Sheldrick, 1976)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
;    
 The CIF given by SHELXL was edited and finally checked with PLATON
;
_computing_structure_refinement  'SHELXL  (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe two circle diffractometer '
_diffrn_measurement_method       'background-peak-background method'
_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  0.03
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            1656
_diffrn_reflns_theta_full        50.36
_diffrn_reflns_theta_max         50.36
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.92
_exptl_absorpt_correction_T_max  0.187
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Numerical absorption correction with SHELX76
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_description       'prism || c'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.286
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_coef       0.162(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0278
_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)+(0.0400P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                316
_reflns_number_total             316
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL   CsClO3 hexagonal
REM    Start-Parameter von Rb Cl O3 rtm brunton
CELL     .71073   6.424   6.424   8.254   90.000   90.000  120.000
ZERR    3          .001    .001    .001     .000     .000     .000
REM  Zelle Swanson et al. NBS Circular 539 vol. 8 p. 20
LATT   -3 
SYMM     - Y, X - Y, Z
SYMM   Y - X, - X, Z
SYMM     - Y, - X, Z
SYMM     X, X - Y, Z
SYMM    Y - X, Y, Z
SFAC      CS   Cl   O
UNIT      3    3    9
ACTA      
L.S. 3    
WGHT    0.040000    0.050000
EXTI    0.161907
FVAR       1.30874
CS    1    0.000000    0.000000   10.000000    10.16667    0.02334    0.02334 =
         0.03559    0.00000    0.00000    0.01167
CL    2    0.000000    0.000000    0.465197    10.16667    0.02237    0.02237 =
         0.02051    0.00000    0.00000    0.01119
O     3    0.123735   -0.123735    0.397927    10.50000    0.03236    0.03236 =
         0.05322   -0.00307    0.00307    0.02077
HKLF  3   
          
REM    CsClO3 hexagonal
REM R1 =  0.0278 for    316 Fo > 4sig(Fo)  and  0.0278 for all    316 data
REM     13 parameters refined using      0 restraints
          
END       
          
WGHT      0.0393      0.0850
REM Highest difference peak  1.610,  deepest hole -1.555,  1-sigma level  0.286
;
_journal_article_reference       '16 S'
_cod_data_source_file            csclo3.ci3
_cod_data_source_block           wart_csclo3
_cod_depositor_comments
;Releasing structure 3000228 into public domain as published material
 per request from Rudolf Wartchow.
;
_cod_original_cell_volume        295.0
_cod_original_sg_symbol_H-M      'R 3 m '
_cod_original_formula_sum        'Cl O3 Cs'
_cod_database_code               3000228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.0000 0.0000 0.0000 0.0274(3) Uani 1 6 d S . .
Cl Cl 0.0000 0.0000 0.4652(4) 0.0217(15) Uani 1 6 d S . .
O O 0.1237(3) -0.1237(3) 0.3979(10) 0.0373(14) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs 0.02334(11) 0.02334(11) 0.0356(7) 0.000 0.000 0.01167(5)
Cl 0.02237(19) 0.02237(19) 0.021(5) 0.000 0.000 0.01119(9)
O 0.0324(8) 0.0324(8) 0.053(5) -0.0031(7) 0.0031(7) 0.0208(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O Cl O 106.9(4) 3 2
O Cl O 106.9(4) 3 .
O Cl O 106.9(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs O 3.219(6) 8_444
Cs O 3.219(6) 9_554
Cs O 3.219(6) 7_454
Cs O 3.2908(14) 15_554
Cs O 3.2908(14) 14_444
Cs O 3.2908(14) 13_554
Cs O 3.2908(14) 13_444
Cs O 3.2908(14) 14_544
Cs O 3.2908(14) 15_544
Cs O 3.561(8) 2
Cs O 3.561(8) .
Cs O 3.561(8) 3
Cl O 1.485(4) 3
Cl O 1.485(4) 2
Cl O 1.485(4) .
Cl Cs 3.8653(10) 7_445
Cl Cs 3.8653(10) 7
Cl Cs 3.8653(10) 7_455
Cl Cs 4.0646(14) 13
Cl Cs 4.0646(14) 13_445
Cl Cs 4.0647(14) 13_545
