#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009564
loop_
_publ_author_name
'Wildner, M.'
_publ_section_title
;
 Structure of K~2~Co~2~(SeO~3~)~3~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              336
_journal_page_last               338
_journal_paper_doi               10.1107/S0108270193008479
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Co2 K2 O9 Se3'
_chemical_formula_sum            'Co2 K2 O9 Se3'
_chemical_formula_weight         576.94
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   5.4860(10)
_cell_length_b                   5.4860(10)
_cell_length_c                   17.574(3)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    295
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     458.05(14)
_diffrn_measurement_device       'Stoe AED2 four-circle'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4366
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        +-0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.01
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.183
_exptl_crystal_description       'forms {0001},{0-1-12}'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.09
_refine_ls_extinction_coef       6.8E-5(3)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   4.12
_refine_ls_number_parameters     24
_refine_ls_number_reflns         394
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s(F~o~)]^-2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          394
_reflns_number_total             434
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            sh1067.cif
_cod_data_source_block           sh1067_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s(F~o~)]^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = [\s(F~o~)]^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        458.1(3)
_cod_database_code               2009564
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K .3333 .6666 .03494(10) .0255(5)
Co .3333 .6666 .66586(5) .0145(3)
Se1 .0 .0 .13913(3) .0129(2)
Se2 .3333 .6666 .21480(6) .0116(3)
O1 .1599 -.1599(3) .5958(2) .0180(10)
O2 .4969(4) -.4969(4) .25 .0185(14)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Co O1 87.90(10) yes
O2 Co O2 79.30(10) yes
O1 Co O2 96.30(10) yes
O1 Sel O1 101.50(10) yes
O2 Se2 O2 107.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
K O1 2.828(2) yes
K O1 2.9450(10) yes
Co O1 2.057(2) yes
Co O2 2.1880(10) yes
Sel O1 1.6990(10) yes
Se2 O2 1.673(2) yes
O1 O1 2.631(3) yes
O1 O1 2.855(3) yes
O1 O1 3.695(5) yes
O1 O1 2.855(3) yes
O2 O2 2.794(5) yes
O1 O2 3.162(3) yes
O1 O1 2.631(3) yes
O2 O2 2.692(5) yes
