#------------------------------------------------------------------------------
#$Date: 2019-04-29 15:46:04 +0200 (lun 29 de abr de 2019) $
#$Revision: 214826 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/02/3000226.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_3000226
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 . II. Crystal structure of high-temperature K Cl
 O3 at 296 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) (HTM)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.650(1)
_cell_length_b                   5.582(1)
_cell_length_c                   13.368(2)
_cell_measurement_temperature    296(2)
_cell_volume                     346.98(11)
_computing_cell_refinement       'Stoe AED2 software'
_computing_data_collection       'Stoe AED2 software'
_computing_data_reduction        'Stoe AED2 software'
_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      296(2)
_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  0.11
_diffrn_reflns_av_sigmaI/netI    0.03
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1687
_diffrn_reflns_theta_full        18.0
_diffrn_reflns_theta_max         18.0
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_description       fragment
_exptl_crystal_F_000             240
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0404
_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)+(0.0100P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                112
_reflns_number_total             138
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL kclo3 htm vereint
REM  Zelle von Guinier 296 K
CELL  0.71073  4.650  5.582  13.368  90  90  90
ZERR    4       .001   .001    .002   0   0   0
REM  SPGR  P c m n
LATT   1  
SYMM  1/2+X,-Y,1/2-Z
SYMM  -X,1/2+Y,-Z
SYMM  1/2-X,1/2-Y,1/2+Z
SFAC  K  CL  O
UNIT  4  4  12
ACTA      
L.S. 5    
WGHT    0.010000    0.200000
FVAR       0.26398
K     1    0.503004    0.250000   -0.145355    10.50000    0.02670    0.02730 =
         0.02978    0.00000    0.00109    0.00000
CL    2    0.030783    0.250000    0.087870    10.50000    0.02699    0.02817 =
         0.02584    0.00000   -0.00284    0.00000
O1    3    0.337708    0.250000    0.057612    10.50000    0.02886    0.06386 =
         0.03669    0.00000    0.01205    0.00000
O2    3   -0.007309    0.461371    0.152022    11.00000    0.03785    0.02202 =
         0.04930   -0.00981    0.00084    0.00587
HKLF 4    
          
REM  kclo3 htm verein
REM R1 =  0.0404 for    112 Fo > 4sig(Fo)  and  0.0524 for all    138 data
REM     28 parameters refined using      0 restraints
          
END       
          
WGHT      0.0109      0.2641
REM Highest difference peak  0.191,  deepest hole -0.251,  1-sigma level  0.056
;
_journal_article_reference       '16 S'
_cod_data_source_file            kclbc.ci3
_cod_data_source_block           wart_kclbc
_cod_depositor_comments
;Releasing structure 3000226 into public domain as published material
 per request from Rudolf Wartchow.
;
_cod_original_cell_volume        347.0(1)
_cod_database_code               3000226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z'
'x-1/2, y-1/2, -z-1/2'
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
K K 0.5030(7) 0.2500 -0.14535(11) 0.0279(7) Uani 1 2 d S . .
Cl Cl 0.0308(6) 0.2500 0.08787(14) 0.0270(8) Uani 1 2 d S . .
O1 O 0.3377(14) 0.2500 0.0576(4) 0.043(2) Uani 1 2 d S . .
O2 O -0.0073(10) 0.4614(6) 0.1520(3) 0.0364(11) Uani 1 1 d . . .
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
K 0.0267(13) 0.0273(12) 0.0298(13) 0.000 0.0011(13) 0.000
Cl 0.027(2) 0.0282(18) 0.0258(15) 0.000 -0.0028(18) 0.000
O1 0.029(5) 0.064(5) 0.037(4) 0.000 0.012(3) 0.000
O2 0.038(2) 0.022(2) 0.049(3) -0.010(2) 0.001(3) 0.006(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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
O2 Cl O2 106.8(3) . 7_565
O2 Cl O1 106.0(2) . .
O2 Cl O1 106.0(2) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K O2 2.814(5) 3_545
K O2 2.814(5) 5_565
K O1 2.820(5) .
K O2 2.847(5) 5_665
K O2 2.847(5) 3_645
K O2 2.955(4) 4_554
K O2 2.955(4) 6_655
K O1 3.117(3) 5_665
K O1 3.117(3) 5_655
K Cl 3.570(2) 6_655
K Cl 3.617(2) 5_665
K Cl 3.617(2) 5_655
Cl O2 1.469(4) .
Cl O2 1.469(4) 7_565
Cl O1 1.483(7) .
