#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003245.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_2003245
loop_
_publ_author_name
'Barbier, J.'
_publ_section_title
;
 Co₁₀Ge₃O₁₆
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              343
_journal_page_last               345
_journal_paper_doi               10.1107/S0108270194010954
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
; Crystals of the title compound were prepared by melting a pre-reacted
 stoichiometric powder mixture in sealed Pt tube, which was then
cooled from 1723 to 1523 K at 15 K h⁻¹.
;
_chemical_formula_sum            'Co10 Ge3 O16'
_chemical_formula_weight         1063.07
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.951(1)
_cell_length_b                   5.951(1)
_cell_length_c                   28.875(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      7.39
_cell_volume                     885.6(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2187
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.04
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    5.98
_exptl_crystal_description       '(001) plate'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_crystal_thermal_history   'cooled from 1723 to 1523 K at 15 K h^-1^'
_refine_diff_density_max         2.1
_refine_diff_density_min         -1.6
_refine_ls_extinction_coef       '\c = 0.0056(3)'
_refine_ls_extinction_method     '[1+0.001\cFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_goodness_of_fit_obs   0.820
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1045
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.0283P)²] where P = ['
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1045
_reflns_number_total             1045
_reflns_observed_criterion       'All reflections used'
_cod_data_source_file            br1086.cif
_cod_data_source_block           br1086_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0283P)^2^] where P = [' 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~o~^2^)+(0.0283P)^2^] where P = ['.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        885.59
_cod_original_sg_symbol_Hall     '-R 3 2" '
_cod_original_sg_symbol_H-M      'R -3 m '
_cod_database_code               2003245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
y,y-x,-z
-y,-y+x,+z
x-y,x,-z
-x+y,-x,+z
-y,-x,z
+y,+x,-z
y-x,y,z
-y+x,-y,-z
x,x-y,z
-x,-x+y,-z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ge1 .00000 .00000 .00000 .00461(13)
Ge2 .00000 .00000 .18922(2) .00471(11)
Co1 .00000 .00000 .50000 .00609(17)
Co2 .50000 .00000 .00000 .00571(10)
Co3 .16336(4) .83664(4) .08551(2) .00559(8)
O1 .00000 .00000 .12779(13) .0068(7)
O2 .00000 .00000 .37613(14) .0058(6)
O3 .2990(6) .1495(3) .03787(8) .0069(4)
O4 .5026(2) 1.0053(4) .12507(8) .0062(3)
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_3
_geom_angle
_geom_angle_publ_flag
O3 Ge1 O3 2 3 89.86(10) yes
O3 Ge1 O3 2 4 90.14(10) yes
O4 Co1 O4 32_545 28_445 91.03(9) yes
O4 Co1 O4 32_545 15_555 88.97(9) yes
O3 Co2 O2 3 14_544 90.35(7) yes
O3 Co2 O2 3 25_555 89.65(7) yes
O3 Co2 O3 . 3 78.37(12) yes
O3 Co2 O3 3 2_655 101.63(12) yes
O1 Ge2 O4 . 25_565 108.02(8) yes
O4 Ge2 O4 31_545 25_565 110.88(7) yes
O1 Co3 O4 1_565 . 91.13(8) yes
O1 Co3 O3 1_565 1_565 91.84(8) yes
O3 Co3 O4 1_565 . 94.63(9) yes
O2 Co3 O4 14_554 . 88.31(7) yes
O2 Co3 O3 14_554 1_565 88.79(8) yes
O3 Co3 O3 6_565 1_565 77.89(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge1 O3 2 1.890(2) yes
Ge1 O3 . 1.890(2) yes
Ge1 O3 3 1.890(2) yes
Ge1 O3 5 1.890(2) yes
Ge1 O3 4 1.890(2) yes
Ge1 O3 6 1.890(2) yes
Ge2 O1 . 1.774(4) yes
Ge2 O4 31_545 1.778(2) yes
Ge2 O4 25_565 1.778(2) yes
Ge2 O4 27_345 1.778(2) yes
Co1 O4 32_545 2.118(2) yes
Co1 O4 19_455 2.118(2) yes
Co1 O3 28_445 2.118(2) yes
Co1 O4 15_555 2.118(2) yes
Co1 O4 26 2.118(2) yes
Co1 O4 13_445 2.118(2) yes
Co2 O2 14_544 2.116(2) yes
Co2 O2 25_555 2.116(2) yes
Co2 O3 3 2.117(2) yes
Co2 O3 2_655 2.117(2) yes
Co2 O3 4_655 2.117(2) yes
Co2 O3 . 2.117(2) yes
Co3 O1 1_565 2.080(2) yes
Co3 O4 . 2.089(2) yes
Co3 O4 4_665 2.089(2) yes
Co3 O3 6_565 2.123(2) yes
Co3 O3 1_565 2.123(2) yes
Co3 O2 14_554 2.143(2) yes
