#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004173.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_2004173
loop_
_publ_author_name
'Ohashi, H.'
'Osawa, T.'
'Sato, A.'
_publ_section_title
;
 Low-Pressure Polymorph of Co₃Al₂Si₃O₁₂
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2213
_journal_page_last               2215
_journal_paper_doi               10.1107/S0108270195004719
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Al2 Co3 O12 Si3'
_chemical_formula_weight         507.01
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4603(2)
_cell_length_b                   11.4603(2)
_cell_length_c                   11.4603(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      28.9
_cell_volume                     1505.18(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            936
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.32
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    4.48
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.055
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.576
_refine_ls_extinction_coef       9.201E-8
_refine_ls_extinction_method     'isotropic secondary'
_refine_ls_goodness_of_fit_obs   1.014
_refine_ls_number_parameters     18
_refine_ls_number_reflns         237
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         <0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          237
_reflns_number_total             283
_reflns_observed_criterion       F>2\sF
_cod_data_source_file            oh1074.cif
_cod_data_source_block           oh1074a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1505.18(3)
_cod_original_sg_symbol_H-M      'I a-3d'
_cod_database_code               2004173
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co 0.125 .0 .2500 .00904(5)
Al .0 .0 .0 .00309(5)
Si 0.375 .0 .2500 .00384(9)
O .03368(9) .05100(9) .65307(9) .0056(2)
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 Si O . 4_655 50_555 100.36(5) yes
O Si O . 4_655 33_555 114.21(5) yes
O Al O . 49_555 14_656 88.03(4) yes
O Al O . 49_555 13_455 91.97(4) yes
O Co O . 53_555 50_555 69.23(4) yes
O Co O . 53_555 14_656 70.49(4) yes
O Co O 14_656 53_555 54_555 73.23(4) yes
O Co O . 53_555 55_555 93.55(4) yes
O Co O 14_656 53_555 55_555 72.31(3) yes
O Co O 55_555 53_555 56_555 109.98(3) yes
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
Si O 4_655 . 1.6340(10) yes
O O . 50_555 2.5110(10) yes
O O . 33_555 2.7450(10) yes
Al O 49_555 . 1.8890(10) yes
O O . 14_656 2.6250(10) yes
O O . 13_455 2.7170(10) yes
Co O 51_555 14_656 2.2100(10) yes
Co O 53_555 14_656 2.3350(10) yes
O O . 50_555 2.5110(10) yes
O O . 14_656 2.6250(10) yes
O O 14_656 54_555 2.7130(10) yes
O O . 55_555 3.313(2) yes
O O 14_656 55_555 2.7560(10) yes
O O 55_555 56_555 3.8260(10) yes
