#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010259.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_2010259
loop_
_publ_author_name
'Rehr, A.'
'Kauzlarich, S.M.'
_publ_section_title
;
 Sr~11~Sb~10~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1859
_journal_page_last               1861
_journal_paper_doi               10.1107/S0108270194003951
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Sb10 Sr11'
_chemical_formula_weight         2181.3
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.454(10)
_cell_length_b                   12.454(10)
_cell_length_c                   18.066(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6.5
_cell_volume                     2802(4)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1403
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        +-2.0%,random
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    30.178
_exptl_absorpt_correction_T_max  0.2658
_exptl_absorpt_correction_T_min  0.2305
_exptl_absorpt_correction_type   XABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.171
_exptl_crystal_description       cuboid
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.15
_refine_diff_density_max         8.46
_refine_diff_density_min         -7.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_number_parameters     39
_refine_ls_number_reflns         471
_refine_ls_R_factor_obs          0.0799
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0044F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          471
_reflns_number_total             897
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            br1073.cif
_cod_data_source_block           br1073a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0044F^2^]' 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)+0.0044F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2801(4)
_cod_database_code               2010259
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
y,-x,-z
-y,x,-z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
-x,-y,-z
-x,-y,z
-y,x,z
y,-x,z
-x,y,-z
x,-y,-z
y,x,-z
-y,-x,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr(1) .0 .2517(4) .188(3) .0090(10)
Sr(2) .1706(7) .1706(7) .0 .036(2)
Sr(3) .0 .0 .3456(9) .028(4)
Sr(4) .0 .3353(3) .3961(3) .0100(10)
Sb(1) .3504(5) .0 .0 .026(2)
Sb(2) .0 .0 .1232(4) .007(2)
Sb(3) .3808(9) .3808(9) .0 .086(4)
Sb(4) .0 .5000 .2500 .0030(10)
Sb(5) .2090(3) .2090(3) .3208(2) .0200(10)
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(1) Sr(1) . . 4.434(7) yes
Sr(1) Sr(2) . . 4.138(6) yes
Sr(1) Sr(3) . . 4.230(12) yes
Sr(1) Sr(4) . . 3.892(8) yes
Sr(1) Sr(4) . . 4.012(6) yes
Sr(1) Sb(1) . . 3.619(6) yes
Sr(1) Sb(2) . . 3.349(6) yes
Sr(1) Sb(4) . . 3.286(5) yes
Sr(1) Sb(5) . . 3.574(6) yes
Sr(1) Sb(5) . . 3.661(5) yes
Sr(1) Sr(1) . . 4.906(9) yes
Sr(2) Sr(1) . . 4.138(6) yes
Sr(2) Sr(2) . . 4.248(17) yes
Sr(2) Sr(4) . . 4.513(9) yes
Sr(2) Sb(1) . . 3.087(5) yes
Sr(2) Sb(2) . . 3.739(11) yes
Sr(2) Sb(3) . . 3.70(2) yes
Sr(2) Sb(5) . . 3.870(8) yes
Sr(3) Sr(1) . . 4.230(12) yes
Sr(3) Sr(4) . . 4.274(7) yes
Sr(3) Sb(2) . . 4.018(18) yes
Sr(3) Sb(3) . . 3.491(16) yes
Sr(3) Sb(5) . . 3.708(6) yes
Sr(4) Sr(1) . . 3.892(8) yes
Sr(4) Sr(1) . . 4.012(6) yes
Sr(4) Sr(2) . . 4.513(9) yes
Sr(4) Sr(3) . . 4.274(7) yes
Sr(4) Sr(4) . . 3.756(10) yes
Sr(4) Sr(4) . . 4.103(9) yes
Sr(4) Sb(1) . . 3.348(6) yes
Sr(4) Sb(3) . . 3.602(6) yes
Sr(4) Sb(4) . . 3.342(5) yes
Sr(4) Sb(5) . . 3.331(4) yes
Sb(1) Sr(1) . . 3.619(6) yes
Sb(1) Sr(2) . . 3.087(5) yes
Sb(1) Sr(4) . . 3.348(6) yes
Sb(1) Sb(1) . . 3.727(13) yes
Sb(2) Sr(1) . . 3.349(6) yes
Sb(2) Sr(2) . . 3.739(11) yes
Sb(2) Sr(3) . . 4.018(18) yes
Sb(3) Sr(2) . . 3.70(2) yes
Sb(3) Sr(3) . . 3.491(16) yes
Sb(3) Sr(4) . . 3.602(6) yes
Sb(3) Sb(3) . . 2.97(2) yes
Sb(3) Sb(5) . . 3.603(8) yes
Sb(4) Sr(1) . . 3.286(5) yes
Sb(4) Sr(4) . . 3.342(5) yes
Sb(5) Sr(1) . . 3.574(6) yes
Sb(5) Sr(1) . . 3.661(5) yes
Sb(5) Sr(2) . . 3.870(8) yes
Sb(5) Sr(3) . . 3.708(6) yes
Sb(5) Sr(4) . . 3.331(4) yes
Sb(5) Sb(3) . . 3.603(8) yes
Sb(5) Sb(5) . . 2.939(9) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057420
