#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005540.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_2005540
loop_
_publ_author_name
'Nishi, F.'
_publ_section_title
;
 Strontium Tetragermanate, SrGe₄O₉
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2393
_journal_page_last               2395
_journal_paper_doi               10.1107/S0108270196006737
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ge4 O9 Sr'
_chemical_formula_weight         521.98
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.344(2)
_cell_length_b                   11.344(2)
_cell_length_c                   4.750(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.8
_cell_measurement_theta_min      19.8
_cell_volume                     529.4(3)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1452
_diffrn_reflns_theta_max         40.0
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.9
_exptl_absorpt_correction_T_max  0.0147
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.91
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.14
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       4.40E-5
_refine_ls_extinction_method     'isotropic secondary'
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_number_parameters     73
_refine_ls_number_reflns         929
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          929
_reflns_number_total             1343
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1096.cif
_cod_data_source_block           oh1096a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'Sr Ge4 O9'
_cod_database_code               2005540
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Sr .3280(1) .0 .0 1.40(2)
Ge(1) .0 .0 .0 0.63(3)
Ge(2) .3333 .6667 .1076(4) 0.62(3)
Ge(3) .8209(1) .0 .5 0.68(4)
Ge(4) .4908(1) .3410(1) .3990(2) 0.64(3)
O(1) .5112(9) .0 .5 1.29(8)
O(2) .6022(8) .4222(8) .1245(14) 0.95(7)
O(3) .1546(7) .0616(8) .7636(13) 0.76(7)
O(4) .3255(8) .2145(8) .2949(16) 0.94(8)
O(5) .5102(7) .2496(8) .6722(13) 0.79(7)
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
Ge(4) O(1) Ge(4) 2_655 6_656 123.8(5) yes
Ge(3) O(4) Ge(4) 3_665 . 121.2(4) 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
Sr O(2) 2_655 2.601(7) yes
Sr O(2) 6_655 2.601(7) yes
Sr O(3) 1_554 2.644(9) yes
Sr O(3) 5_556 2.644(9) yes
Sr O(4) . 2.820(9) yes
Sr O(4) 5 2.820(9) yes
Sr O(5) 1_554 2.977(8) yes
Sr O(5) 5_556 2.977(8) yes
Ge(1) O(3) 1_554 1.897(7) yes
Ge(1) O(3) 5_556 1.897(7) yes
Ge(1) O(3) 2_554 1.897(7) yes
Ge(1) O(3) 3_554 1.897(7) yes
Ge(1) O(3) 4_556 1.897(7) yes
Ge(1) O(3) 6_556 1.897(7) yes
Ge(2) O(5) 4_556 1.860(7) yes
Ge(2) O(5) 6_666 1.860(7) yes
Ge(2) O(5) 5_566 1.860(7) yes
Ge(2) O(2) 4 1.872(9) yes
Ge(2) O(2) 6_665 1.872(9) yes
Ge(2) O(2) 5_565 1.872(9) yes
Ge(3) O(3) 2_655 1.747(6) yes
Ge(3) O(3) 6_656 1.747(6) yes
Ge(3) O(4) 2_655 1.789(7) yes
Ge(3) O(4) 6_656 1.789(7) yes
Ge(4) O(2) . 1.726(7) yes
Ge(4) O(5) . 1.743(8) yes
Ge(4) O(1) 3_665 1.755(12) yes
Ge(4) O(4) . 1.769(7) yes
