#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001428.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_2001428
loop_
_publ_author_name
'Rehr, A.'
'Kauzlarich, S. M.'
_publ_section_title
;
 A new modification of Sr~5~Sb~3~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1442
_journal_page_last               1444
_journal_paper_doi               10.1107/S0108270192013362
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Sb3 Sr5'
_chemical_formula_weight         803.4
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.173(6)
_cell_length_b                   10.101(7)
_cell_length_c                   8.734(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      6
_cell_volume                     1162.2(11)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1417
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    29.553
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_correction_T_min  0.0125
_exptl_absorpt_correction_type
;empirical based on F~o~ and F~c~ differences
 (XABS; Moezzi, 1987)
;
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    4.592
_exptl_crystal_description       Cuboid
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.95
_refine_diff_density_min         -2.10
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1010
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0002F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0320
_reflns_number_observed          1010
_reflns_number_total             1417
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            st1034.cif
_cod_data_source_block           st1034_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0002F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0002F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1162.1(11)
_cod_database_code               2001428
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+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) .07660(10) .03960(10) .69220(10) .0080(10)
Sr(2) .22620(10) .2500 .3234(2) .0070(10)
Sr(3) .28920(10) .2500 .8518(2) .0080(10)
Sr(4) .50630(10) .2500 .4649(2) .0070(10)
Sb(1) .17010(10) -.01510(10) .06860(10) .0060(10)
Sb(2) -.01600(10) .2500 .42310(10) .0060(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sr(1) Sb(2) 3.195(2) yes
Sr(1) Sb(2) 3.395(3) yes
Sr(1) Sb(1) 3.516(3) yes
Sr(1) Sb(1) 3.554(3) yes
Sr(1) Sb(1) 3.872(3) yes
Sr(1) Sr(3) 3.783(3) yes
Sr(1) Sr(4) 3.788(3) yes
Sr(1) Sr(4) 3.927(3) yes
Sr(1) Sr(1) 3.997(3) yes
Sr(1) Sr(2) 4.077(3) yes
Sr(1) Sr(1) 4.251(3) yes
Sr(1) Sr(2) 4.333(3) yes
Sr(1) Sr(3) 4.358(3) yes
Sr(3) Sb(2) 3.232(3) yes
Sr(3) Sb(1)x2 3.469(3) yes
Sr(3) Sb(1)x2 3.635(3) yes
Sr(3) Sr(1)x2 3.783(3) yes
Sr(3) Sr(4) 4.056(3) yes
Sr(3) Sr(2) 4.202(4) yes
Sr(3) Sr(1)x2 4.358(3) yes
Sr(3) Sr(4) 4.427(4) yes
Sr(2) Sb(2) 3.307(3) yes
Sr(2) Sb(1)x2 3.476(3) yes
Sr(2) Sb(1)x2 3.559(3) yes
Sr(2) Sb(2) 4.021(3) yes
Sr(2) Sr(4) 3.837(3) yes
Sr(2) Sr(4) 3.892(3) yes
Sr(2) Sr(1)x2 4.077(3) yes
Sr(2) Sr(3) 4.202(4) yes
Sr(2) Sr(1)x2 4.333(3) yes
Sr(4) Sb(2) 3.401(3) yes
Sr(4) Sb(1)x2 3.444(3) yes
Sr(4) Sb(1)x2 3.451(3) yes
Sr(4) Sr(1)x2 3.788(3) yes
Sr(4) Sr(2) 3.837(3) yes
Sr(4) Sr(2) 3.892(3) yes
Sr(4) Sr(1)x2 3.927(3) yes
Sr(4) Sr(3) 4.056(3) yes
Sr(4) Sr(3) 4.427(4) yes
Sb(1) Sr(4) 3.443(3) yes
Sb(1) Sr(4) 3.451(3) yes
Sb(1) Sr(3) 3.469(3) yes
Sb(1) Sr(2) 3.476(3) yes
Sb(1) Sr(1) 3.516(3) yes
Sb(1) Sr(1) 3.554(3) yes
Sb(1) Sr(2) 3.559(3) yes
Sb(1) Sr(3) 3.635(3) yes
Sb(1) Sr(1) 3.872(3) yes
Sb(1) Sb(1) 4.650(3) yes
Sb(1) Sb(1) 4.746(3) yes
Sb(2) Sr(1)x2 3.195(3) yes
Sb(2) Sr(3) 3.232(3) yes
Sb(2) Sr(2) 3.307(3) yes
Sb(2) Sr(1)x2 3.395(3) yes
Sb(2) Sr(4) 3.401(3) yes
Sb(2) Sr(2) 4.021(3) yes
Sr(1) Sb 3.506(3) yes
Sr(1) Sr 4.064(3) yes
Sr(3) Sb 3.488(3) yes
Sr(3) Sr 4.138(3) yes
Sb(1) Sr 3.553(3) yes
Sr(2) Sb 3.566(3) yes
Sr(2) Sr 4.107(3) yes
Sr(4) Sb 3.438(3) yes
Sr(4) Sr 3.955(3) yes
Sb(2) Sr 3.393(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053781
