On Potassiumchlorate, K Cl O3, Rubidiumchlorate, Rb Cl O3, and Cesiumchlorat, Cs Cl O3 . I. Crystal structure of twinned K Cl O3 at 415 K
Reiner, G.; Wartchow, R.; Institutionelles Repositorium der Leibniz Universitaet Hannover  (2019) –; doi:10.15488/4740

data_3000225
_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 (2019)
;
_publ_section_title
;
 On Potassiumchlorate, K Cl O3, Rubidiumchlorate, Rb Cl O3, and
 Cesiumchlorat, Cs Cl O3 . I. Crystal structure of twinned K Cl O3 at 415
 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, K'
_chemical_formula_sum            'Cl K O3'
_chemical_formula_weight         122.55
_chemical_name_systematic
;    
   potassium chlorate(V)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yb (1/2*x,y,-1/2*x+z)'
_symmetry_space_group_name_H-M   'B 1 21/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.684(1)
_cell_length_b                   5.614(1)
_cell_length_c                   13.528(3)
_cell_measurement_temperature    415(5)
_cell_volume                     355.73(13)
_computing_cell_refinement       'Stoe AED2 software'
_computing_data_collection       'Stoe AED2 software'
_computing_data_reduction        '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      415(5)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe four 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  0.055
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2385
_diffrn_reflns_theta_full        31.0
_diffrn_reflns_theta_max         31.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.05
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;    
 Numerical absorption correction with SHELX76
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_description       'plate || (001)'
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                603
_reflns_number_total             624
_reflns_threshold_expression     >2sigma(I)
_journal_article_reference       '16 S'
_cod_data_source_file            kclo3415.ci4
_cod_data_source_block           wart_kclo3415
_cod_depositor_comments
;Releasing structure 3000225 into public domain as published material
 per request from Rudolf Wartchow.
;
_cod_original_sg_symbol_H-M      'B 21/m'
_cod_database_code               3000225