#------------------------------------------------------------------------------
#$Date: 2019-04-30 15:49:59 +0300 (Tue, 30 Apr 2019) $
#$Revision: 214850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000227.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_3000227
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 . III. Crystal structure of high-temperature Rb
 Cl O3
;
_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, Rb'
_chemical_formula_sum            'Cl O3 Rb'
_chemical_formula_weight         168.92
_chemical_name_systematic
;    
   rubidium chlorate(V)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   9.367(3)
_cell_length_b                   5.894(1)
_cell_length_c                   7.610(2)
_cell_measurement_temperature    600(10)
_cell_volume                     420.14(19)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
;    
 The CIF given by SHELXL was edited and finally checked with PLATON
;
_computing_structure_refinement  'SHELXL97  (Sheldrick, 1997)'
_diffrn_ambient_temperature      600(10)
_diffrn_measured_fraction_theta_full 0.486
_diffrn_measured_fraction_theta_max 0.486
_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  0.1362
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            211
_diffrn_reflns_theta_full        19.92
_diffrn_reflns_theta_max         19.92
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_F_000             312
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.493
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         108
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.396
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0556
_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)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                81
_reflns_number_total             108
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL RB CL O3 HTM 600K
CELL  .71073  9.367   5.894   7.610  90.00  90.00  90.00
ZERR    4      .003    .001    .002    0      0      0
REM   V = 420.1 (V*3/4 = 315.1)
LATT  1   
SYMM .50-X,.50+Y,.50+Z
SYMM X,.50-Y,Z
SYMM .50-X,-Y,.50+Z
SFAC  RB   CL   O
UNIT  4.0  4.0  12.0
ACTA      
L.S. 9    
EQIV $1  X,1/2-Y,Z
DFIX 1.448 0.001  CL O1  CL O2  CL O2_$1  CL O1' CL O2'  CL O2'_$1
DFIX 2.32  0.001  O1 O2  O1 O2_$1  O2 O2_$1
DFIX 2.32  0.001  O1' O2'  O1' O2'_$1  O2' O2'_$1
WGHT    0.020000    1.000000
EXTI    0.021585
FVAR       0.24873   0.16314
RB    1    0.173685    0.250000    0.148007    10.50000    0.12786    0.11106 =
         0.10355    0.00000   -0.00433    0.00000
CL    2    0.061556    0.250000    0.661583    10.50000    0.14431    0.09860 =
         0.10649    0.00000   -0.03358    0.00000
O1    3    0.189111    0.250000    0.554105    10.40000   21.00000
O2    3    0.071417    0.053196    0.774831    10.80000   21.00000
O1'   3   -0.091041    0.250000    0.691981    10.10000   21.00000
O2'   3    0.117847    0.053191    0.751965    10.20000   21.00000
HKLF 4    
          
REM  RB CL O3 HTM 600K
REM R1 =  0.0556 for     81 Fo > 4sig(Fo)  and  0.0745 for all    108 data
REM     25 parameters refined using     12 restraints
          
END       
          
WGHT      0.0685      1.7222
REM Highest difference peak  0.435,  deepest hole -0.293,  1-sigma level  0.128
Q1    1   0.1834  0.2500  0.8515  10.50000  0.05    0.43
Q2    1   0.1388  0.1345  0.3875  11.00000  0.05    0.41
Q3    1   0.0548  0.2500  0.3825  10.50000  0.05    0.35
Q4    1   0.2431 -0.0293  0.8542  11.00000  0.05    0.23
;
_journal_article_reference       '16 S'
_cod_data_source_file            reinrb.ci4
_cod_data_source_block           wart_reinrb
_cod_depositor_comments
;Releasing structure 3000227 into public domain as published material
 per request from Rudolf Wartchow.
;
_cod_database_code               3000227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'-x, y-1/2, -z'
'x-1/2, y, -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
Rb Rb 0.1737(2) 0.2500 0.1480(6) 0.114(4) Uani 1 2 d S . .
Cl Cl 0.0616(6) 0.2500 0.6616(11) 0.116(7) Uani 1 2 d SD . .
O1 O 0.1891(16) 0.2500 0.554(2) 0.163(5) Uiso 0.80 2 d SPD A 1
O2 O 0.0714(11) 0.05320(9) 0.7748(10) 0.163(5) Uiso 0.80 1 d PD A 1
O1' O -0.0910(16) 0.2500 0.692(12) 0.163(5) Uiso 0.20 2 d SPD A 2
O2' O 0.118(5) 0.05319(9) 0.752(5) 0.163(5) Uiso 0.20 1 d PD A 2
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
Rb 0.128(2) 0.111(2) 0.104(12) 0.000 -0.004(3) 0.000
Cl 0.144(5) 0.099(4) 0.11(2) 0.000 -0.034(8) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.9393 2.9676 '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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb O2' 2.76(4) 2_554
Rb O2' 2.76(4) 4_554
Rb O2 2.968(8) 5_556
Rb O2 2.968(8) 7_566
Rb O1 3.094(16) .
Rb O2 3.135(8) 2_554
Rb O2 3.135(8) 4_554
Rb O2 3.214(10) 1_554
Rb O2 3.214(10) 3_554
Rb O1' 3.28(3) 5_566
Rb O1' 3.28(3) 5_556
Rb O2' 3.27(3) 1_554
