On Potassiumchlorate, K Cl O3, Rubidiumchlorate, Rb Cl O3, and Cesiumchlorate, Cs Cl O3 . IV. Crystal structure of Cs Cl O3 at 298 K
Reiner, G.; Wartchow, R.; Institutionelles Repositorium der Leibniz Universitaet Hannover  (2019) –; doi:10.15488/4740

data_3000228
_publ_contact_author
;    
    Concerning the crystal structure :
    Rudolf Wartchow
    Institut f\"ur Anorganische Chemie
    Leibniz-Universit\"at 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/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)
_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