#------------------------------------------------------------------------------
#$Date: 2021-03-31 11:56:00 +0300 (Wed, 31 Mar 2021) $
#$Revision: 263486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561386
loop_
_publ_author_name
'Stegemann, Frank'
'Benndorf, Christopher'
'Touzani, Rachid St.'
'Fokwa, Boniface P.T.'
'Janka, Oliver'
_publ_section_title
;
 Experimental and theoretical investigations of the polar intermetallics
 SrPt3Al2 and Sr2Pd2Al
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              143
_journal_page_last               150
_journal_paper_doi               10.1016/j.jssc.2016.07.019
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Al Pd2 Sr2'
_chemical_formula_weight         415
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4145(5)
_cell_length_b                   15.5824(7)
_cell_length_c                   6.0437(3)
_cell_measurement_temperature    293
_cell_volume                     980.79(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8684
_diffrn_reflns_theta_full        31.85
_diffrn_reflns_theta_max         31.85
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    28.833
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.6213
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details
'  388 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_extinction_coef       1900(90)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.03
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_constraints    1
_refine_ls_number_parameters     25
_refine_ls_number_reflns         844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.000144I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0279
_refine_ls_wR_factor_ref         0.0291
_reflns_number_gt                700
_reflns_number_total             844
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            JSSC-2016-242-143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     'F -2xuvw;-2yuvw;2z'
_cod_original_formula_sum        'Al1 Pd2 Sr2'
_cod_database_code               1561386
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr 0.16761(4) 0.04936(2) 0.52335(13) Uani 0.01162(10) 16 1 d . . .
Pd Pd 0.16129(3) 0.12229(2) 0.03 Uani 0.01250(8) 16 1 d . . .
Al Al 0 0 0.0000(4) Uani 0.0111(5) 8 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pd -0.9988 1.0072 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -7 2 0.0127
12 30 -7 0.0085
-3 -30 -7 0.012
30 13 -27 0.005
-30 1 30 0.0068
11 30 0 0.0126
7 -30 1 0.0131
30 7 -8 0.0139
-15 10 4 0.0091
2 -10 7 0.011
-12 -29 30 0.0084
-30 -5 -3 0.0195
-5 17 30 0.0123
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
Sr Sr . 2_555 3.8152(7)
Sr Sr . 10_554 3.8003(10)
Sr Sr . 10_555 3.8003(10)
Sr Sr . 3_555 3.8235(7)
Sr Sr . 11_454 3.8235(7)
Sr Pd . . 3.1916(8)
Sr Pd . 1_556 3.2668(8)
Sr Pd . 10_555 3.2141(5)
Sr Pd . 3_555 3.1771(6)
Sr Pd . 11_455 3.3201(6)
Sr Pd . 8_545 3.2702(6)
Sr Al . . 3.694(2)
Sr Al . 1_556 3.455(2)
Sr Al . 9_555 3.5488(5)
Sr Al . 3_555 3.6387(11)
Pd Pd . 3_555 3.0115(5)
Pd Pd . 11_454 3.0115(5)
Pd Al . . 2.5467(4)
Pd Al . 3_555 2.5655(12)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 1.011(10) 1 0 0 0 1 0 0 0 1
2 -0.011(10) -1 0 0 0 -1 0 0 0 -1
