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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2005-10-07
_journal_date_accepted     2005-10-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     11
_journal_page_first     i249
_journal_page_last     i250
_journal_paper_category     EI
_journal_coeditor_code     WM6101
_publ_contact_author_name     'Anton I. Smolentsev'
_publ_contact_author_address
;     Nikolaev Institute of Inorganic Chemistry,
       SB Russian Academy of Sciences,
       Akad. Lavrentiev prosp. 3,
       Novosibirsk 90,
       630090, Russian Federation
;
_publ_contact_author_email     smolentsev@ngs.ru
_publ_contact_author_fax     '+7 (383) 3309489'
_publ_contact_author_phone     '+7 (383) 3309466'
_publ_section_title
;
Strontium chlorite, Sr(ClO₂)₂, from X-ray powder diffraction data
;
loop_
    _publ_author_name
    _publ_author_address
    'Smolentsev, Anton I.'
;
Nikolaev Institute of Inorganic Chemistry
SB Russian Academy of Sciences
Akad. Lavrentiev prosp. 3
Novosibirsk 90,
630090, Russian Federation
;
    'Naumov, Dmitry Yu.'
;
Nikolaev Institute of Inorganic Chemistry
SB Russian Academy of Sciences
Akad. Lavrentiev prosp. 3
Novosibirsk 90,
630090, Russian Federation
;
data_II
_chemical_name_systematic
;
strontium chlorate(III)
;
_chemical_name_common     'strontium chlorite'
_chemical_formula_moiety     ?
_chemical_formula_sum     'Cl2 O4 Sr'
_chemical_formula_structural     'Sr (Cl O2)2'
_chemical_formula_analytical     ?
_chemical_formula_iupac     'Sr (Cl O2)2'
_chemical_formula_weight     222.52
_chemical_melting_point     ?
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'C c c a (C c c e)'
_space_group_name_Hall     '-C 2b 2bc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 x+1/2,-y,-z+1/2
    3 -x,y,-z+1/2
    4 -x+1/2,-y,z
    5 -x,-y,-z
    6 -x+1/2,y,z+1/2
    7 x,-y,z+1/2
    8 x+1/2,y,-z
    9 x+1/2,y+1/2,z
    10 x,-y+1/2,-z+1/2
    11 -x+1/2,y+1/2,-z+1/2
    12 -x,-y+1/2,z
    13 -x+1/2,-y+1/2,-z
    14 -x,y+1/2,z+1/2
    15 x+1/2,-y+1/2,z+1/2
    16 x,y+1/2,-z
_cell_length_a     5.9799(12)
_cell_length_b     12.7519(16)
_cell_length_c     5.9787(12)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     455.92(11)
_cell_formula_units_Z     4
_cell_measurement_temperature     293(2)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     3.242
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     293(2)
loop_
    _diffrn_radiation_type
    CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Philips PW1700 powder diffractometer'
_refine_special_details
; ?
;
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     ?
_refine_ls_goodness_of_fit_all     3.03
_refine_ls_restrained_S_all     ?
_refine_ls_number_parameters     28
_refine_ls_number_restraints     1
_refine_ls_number_constraints     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w = 1/[σ²(Yi)]'
_refine_ls_shift/su_max     0.01
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Sr -0.46500 1.82000
                 'International Tables Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5'
    Cl 0.34800 0.70200
                 'International Tables Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5'
    O 0.04700 0.03200
                 'International Tables Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5'
_computing_data_collection     'APD1700 Software (Philips, 1989)'
_computing_cell_refinement     'FULLPROF2k (Rodriguez-Carvajal, 2004)'
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     'FULLPROF2k'
_computing_publication_material
                                 'WINPLOTR (Roisnel & Rodriguez-Carvajal, 2005)'
loop_
    _atom_site_label
    _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_type_symbol
    Sr 0.00000 0.25000 0.25000 0.0105(4) Uiso 1.00000 Sr
    Cl 0.50000 0.07460(16) 0.25000 0.0215(7) Uiso 1.00000 Cl
    O 0.3443(10) 0.1447(4) 0.1005(10) 0.050(2) Uiso 1.00000 O
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    _atom_site_aniso_type_symbol
    ? ? ? ? ? ? ? ?
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Sr O . . 2.615(6) yes
    Sr O . 6_555 2.657(6) yes
    Cl O . . 1.570(6) yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O Cl O . . 3_655 110.6(6) yes
