#------------------------------------------------------------------------------
#$Date: 2021-04-13 10:42:01 +0300 (Tue, 13 Apr 2021) $
#$Revision: 264076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561676.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_1561676
loop_
_publ_author_name
'Childs, Amanda B.'
'Baranets, Sviatoslav'
'Bobev, Svilen'
_publ_section_title
;
 Five new ternary indium-arsenides discovered. Synthesis and structural
 characterization of the Zintl phases Sr3In2As4, Ba3In2As4, Eu3In2As4,
 Sr5In2As6 and Eu5In2As6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120889
_journal_paper_doi               10.1016/j.jssc.2019.07.050
_journal_volume                  278
_journal_year                    2019
_chemical_formula_sum            'As4 In2 Sr3'
_chemical_formula_weight         792.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9362(4)
_cell_length_b                   16.6757(9)
_cell_length_c                   4.4287(2)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.44
_cell_volume                     512.25(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.703
_diffrn_reflns_theta_min         2.443
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.695
_exptl_absorpt_correction_T_max  0.4331
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1234 before and 0.0403 after correction. The Ratio of minimum to maximum transmission is 0.5271. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.136
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       0.0200(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0191P)²+0.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0366
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                840
_reflns_number_total             864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yjssc_20889_Sr3In2As4_mmc5.cif
_cod_data_source_block           Sr3In2As4
_cod_database_code               1561676
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.386
_shelx_estimated_absorpt_t_min   0.111
_olex2_refinement_description
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr2 Sr 0.000000 0.000000 0.000000 0.00827(10) Uani 1 4 d S T P . .
Sr1 Sr 0.71202(5) 0.19821(2) 0.000000 0.01013(9) Uani 1 2 d S T P . .
In In 0.13613(3) 0.58542(2) 0.000000 0.00816(8) Uani 1 2 d S T P . .
As2 As 0.24321(5) 0.43122(2) 0.000000 0.00764(9) Uani 1 2 d S T P . .
As1 As 0.23859(5) 0.16704(2) 0.000000 0.00837(9) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Sr2 In Sr2 74.765(6) 3 3_554
Sr2 In Sr1 106.314(4) 3_554 3_554
Sr2 In Sr1 173.039(8) 3_554 3
Sr2 In Sr1 100.428(7) 3 5_665
Sr2 In Sr1 106.314(4) 3 3
Sr2 In Sr1 100.428(6) 3_554 5_665
Sr2 In Sr1 173.039(8) 3 3_554
Sr1 In Sr1 72.615(6) 5_665 3
Sr1 In Sr1 72.615(5) 5_665 3_554
Sr1 In Sr1 71.766(8) 3_554 3
As2 In Sr2 55.441(6) . 3_554
As2 In Sr2 55.441(6) . 3
As2 In Sr2 130.332(7) 5_565 3
As2 In Sr2 130.332(7) 5_565 3_554
As2 In Sr1 130.972(8) . 3
As2 In Sr1 54.306(8) 5_565 3_554
As2 In Sr1 54.306(7) 5_565 3
As2 In Sr1 112.295(11) 5_565 5_665
As2 In Sr1 147.615(12) . 5_665
As2 In Sr1 130.972(8) . 3_554
As2 In As2 100.091(12) 5_565 .
As2 In As1 111.557(9) 5_565 3_554
As2 In As1 112.899(9) . 3
As2 In As1 112.899(9) . 3_554
As2 In As1 111.557(9) 5_565 3
As1 In Sr2 58.934(8) 3_554 3_554
As1 In Sr2 117.716(10) 3 3_554
As1 In Sr2 58.934(8) 3 3
As1 In Sr2 117.716(10) 3_554 3
As1 In Sr1 115.406(10) 3_554 3
As1 In Sr1 115.406(10) 3 3_554
As1 In Sr1 55.559(7) 3_554 5_665
As1 In Sr1 58.792(9) 3_554 3_554
As1 In Sr1 55.559(7) 3 5_665
As1 In Sr1 58.792(9) 3 3
As1 In As1 107.799(14) 3 3_554
In Sr2 In 105.235(6) 7_565 3_544
In Sr2 In 74.765(6) 3_545 3_544
In Sr2 In 180.0 3_545 7_565
In Sr2 In 180.0 7_566 3_544
In Sr2 In 105.235(6) 3_545 7_566
In Sr2 In 74.765(6) 7_565 7_566
In Sr2 Sr1 91.356(6) 3_544 1_455
In Sr2 Sr1 91.356(6) 7_566 5_655
In Sr2 Sr1 91.356(6) 3_545 1_455
In Sr2 Sr1 88.644(6) 7_565 1_455
In Sr2 Sr1 88.644(6) 3_544 5_655
In Sr2 Sr1 88.644(6) 3_545 5_655
In Sr2 Sr1 91.356(6) 7_565 5_655
In Sr2 Sr1 88.644(6) 7_566 1_455
Sr1 Sr2 Sr1 180.0 5_655 1_455
As2 Sr2 In 79.475(7) 3_545 7_566
As2 Sr2 In 79.475(7) 3_544 7_565
As2 Sr2 In 100.525(7) 3_545 3_544
As2 Sr2 In 134.007(7) 3_544 7_566
As2 Sr2 In 134.007(7) 7_565 3_545
As2 Sr2 In 100.525(7) 7_565 7_566
As2 Sr2 In 100.525(7) 7_566 7_565
As2 Sr2 In 45.993(7) 7_566 7_566
As2 Sr2 In 79.475(7) 7_566 3_545
As2 Sr2 In 45.993(7) 3_545 3_545
As2 Sr2 In 100.525(7) 3_544 3_545
As2 Sr2 In 134.007(7) 3_545 7_565
As2 Sr2 In 134.007(7) 7_566 3_544
As2 Sr2 In 45.993(7) 3_544 3_544
As2 Sr2 In 79.475(7) 7_565 3_544
As2 Sr2 In 45.993(7) 7_565 7_565
As2 Sr2 Sr1 128.383(6) 7_565 5_655
As2 Sr2 Sr1 51.617(6) 7_565 1_455
As2 Sr2 Sr1 51.617(6) 7_566 1_455
As2 Sr2 Sr1 51.617(6) 3_545 5_655
As2 Sr2 Sr1 128.383(6) 3_545 1_455
As2 Sr2 Sr1 128.383(6) 7_566 5_655
As2 Sr2 Sr1 51.617(6) 3_544 5_655
As2 Sr2 Sr1 128.383(6) 3_544 1_455
As2 Sr2 As2 87.463(9) 3_545 7_566
As2 Sr2 As2 180.000(12) 7_565 3_545
As2 Sr2 As2 92.537(9) 7_565 7_566
As2 Sr2 As2 87.463(9) 7_565 3_544
As2 Sr2 As2 92.537(9) 3_545 3_544
As2 Sr2 As2 180.0 7_566 3_544
As2 Sr2 As1 88.575(8) 7_566 .
As2 Sr2 As1 91.425(8) 7_566 5
As2 Sr2 As1 88.575(8) 3_545 5
As2 Sr2 As1 91.425(8) 3_545 .
As2 Sr2 As1 88.575(8) 3_544 5
As2 Sr2 As1 88.575(8) 7_565 .
As2 Sr2 As1 91.425(8) 3_544 .
As2 Sr2 As1 91.425(8) 7_565 5
As1 Sr2 In 46.432(4) . 3_544
As1 Sr2 In 133.568(4) . 7_565
As1 Sr2 In 133.568(4) 5 3_545
As1 Sr2 In 46.432(5) 5 7_566
As1 Sr2 In 133.568(5) 5 3_544
As1 Sr2 In 133.568(5) . 7_566
As1 Sr2 In 46.432(4) . 3_545
As1 Sr2 In 46.432(4) 5 7_565
As1 Sr2 Sr1 118.138(8) 5 1_455
As1 Sr2 Sr1 61.862(8) . 1_455
As1 Sr2 Sr1 61.862(8) 5 5_655
As1 Sr2 Sr1 118.138(8) . 5_655
As1 Sr2 As1 180.0 5 .
In Sr1 In 71.766(8) 3_544 3_545
In Sr1 In 131.073(7) 5_665 3_545
In Sr1 In 131.073(7) 5_665 3_544
In Sr1 Sr2 132.581(10) 5_665 1_655
In Sr1 Sr2 84.521(7) 3_545 1_655
In Sr1 Sr2 84.521(7) 3_544 1_655
In Sr1 Sr1 54.117(4) 3_545 1_556
In Sr1 Sr1 125.884(4) 3_545 1_554
In Sr1 Sr1 54.117(4) 3_544 1_554
In Sr1 Sr1 90.0 5_665 1_556
In Sr1 Sr1 90.0 5_665 1_554
In Sr1 Sr1 125.884(4) 3_544 1_556
Sr2 Sr1 Sr1 90.0 1_655 1_556
Sr2 Sr1 Sr1 90.0 1_655 1_554
Sr1 Sr1 Sr1 180.0 1_554 1_556
As2 Sr1 In 43.884(7) 7_665 3_544
As2 Sr1 In 130.454(8) 7_666 5_665
As2 Sr1 In 96.700(10) 7_666 3_544
As2 Sr1 In 96.700(10) 7_665 3_545
As2 Sr1 In 43.884(7) 7_666 3_545
As2 Sr1 In 130.454(7) 7_665 5_665
As2 Sr1 Sr2 50.800(7) 7_666 1_655
As2 Sr1 Sr2 50.800(7) 7_665 1_655
As2 Sr1 Sr1 44.410(6) 7_666 1_556
As2 Sr1 Sr1 135.591(6) 7_665 1_556
As2 Sr1 Sr1 44.410(6) 7_665 1_554
As2 Sr1 Sr1 135.591(6) 7_666 1_554
As2 Sr1 As2 91.181(12) 7_665 7_666
As2 Sr1 As1 89.456(8) 7_666 7_666
As2 Sr1 As1 80.374(9) 7_665 1_655
As2 Sr1 As1 87.712(10) 7_666 .
As2 Sr1 As1 89.456(8) 7_665 7_665
As2 Sr1 As1 172.565(14) 7_666 7_665
As2 Sr1 As1 80.374(9) 7_666 1_655
As2 Sr1 As1 87.712(10) 7_665 .
As2 Sr1 As1 172.565(14) 7_665 7_666
As1 Sr1 In 88.888(7) 7_666 3_545
As1 Sr1 In 143.320(12) 7_666 3_544
As1 Sr1 In 45.659(6) 7_665 5_665
As1 Sr1 In 115.267(11) . 5_665
As1 Sr1 In 44.832(6) . 3_544
As1 Sr1 In 81.827(9) 1_655 5_665
As1 Sr1 In 44.832(6) . 3_545
As1 Sr1 In 143.320(12) 7_665 3_545
As1 Sr1 In 124.241(8) 1_655 3_545
As1 Sr1 In 124.241(8) 1_655 3_544
As1 Sr1 In 45.659(6) 7_666 5_665
As1 Sr1 In 88.888(7) 7_665 3_544
As1 Sr1 Sr2 112.151(10) . 1_655
As1 Sr1 Sr2 125.340(8) 7_666 1_655
As1 Sr1 Sr2 125.340(8) 7_665 1_655
As1 Sr1 Sr2 50.754(7) 1_655 1_655
As1 Sr1 Sr1 45.517(6) 7_665 1_554
As1 Sr1 Sr1 90.0 1_655 1_554
As1 Sr1 Sr1 134.482(6) 7_665 1_556
As1 Sr1 Sr1 134.482(6) 7_666 1_554
As1 Sr1 Sr1 45.517(6) 7_666 1_556
As1 Sr1 Sr1 90.0 . 1_556
As1 Sr1 Sr1 90.0 1_655 1_556
As1 Sr1 Sr1 90.0 . 1_554
As1 Sr1 As1 88.965(11) 7_666 7_665
As1 Sr1 As1 99.716(10) 7_665 .
As1 Sr1 As1 92.434(10) 7_665 1_655
As1 Sr1 As1 99.716(10) 7_666 .
As1 Sr1 As1 92.434(10) 7_666 1_655
As1 Sr1 As1 162.905(15) . 1_655
In As2 In 79.908(12) 5_565 .
In As2 Sr2 128.116(7) 5_565 3_554
In As2 Sr2 128.116(7) 5_565 3
In As2 Sr2 78.565(8) . 3
In As2 Sr2 78.565(8) . 3_554
In As2 Sr1 81.811(10) 5_565 7_565
In As2 Sr1 130.510(8) . 7_566
In As2 Sr1 130.510(8) . 7_565
In As2 Sr1 81.811(10) 5_565 7_566
Sr2 As2 Sr2 92.537(9) 3 3_554
Sr2 As2 Sr1 77.583(6) 3_554 7_565
Sr2 As2 Sr1 144.819(13) 3_554 7_566
Sr2 As2 Sr1 144.819(13) 3 7_565
Sr2 As2 Sr1 77.583(7) 3 7_566
Sr1 As2 Sr1 91.180(12) 7_565 7_566
In As1 In 107.798(14) 3_544 3_545
In As1 Sr2 74.633(9) 3_545 .
In As1 Sr2 74.633(9) 3_544 .
In As1 Sr1 159.682(14) 3_544 7_566
In As1 Sr1 112.574(9) 3_544 1_455
In As1 Sr1 78.783(7) 3_545 7_566
In As1 Sr1 76.378(9) 3_545 .
In As1 Sr1 78.783(7) 3_544 7_565
In As1 Sr1 112.574(9) 3_545 1_455
In As1 Sr1 159.682(14) 3_545 7_565
In As1 Sr1 76.378(9) 3_544 .
Sr2 As1 Sr1 129.711(12) . .
Sr2 As1 Sr1 67.384(8) . 1_455
Sr1 As1 Sr2 125.558(9) 7_565 .
Sr1 As1 Sr2 125.558(9) 7_566 .
Sr1 As1 Sr1 162.905(15) . 1_455
Sr1 As1 Sr1 86.929(9) 7_565 .
Sr1 As1 Sr1 80.913(9) 7_565 1_455
Sr1 As1 Sr1 86.929(9) 7_566 .
Sr1 As1 Sr1 88.966(11) 7_566 7_565
Sr1 As1 Sr1 80.913(9) 7_566 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In Sr2 3.6472(2) 3
In Sr2 3.6472(2) 3_554
In Sr1 3.7779(3) 3_554
In Sr1 3.7779(3) 3
In Sr1 3.7587(4) 5_665
In As2 2.6764(4) .
In As2 2.6458(4) 5_565
In As1 2.7406(2) 3
In As1 2.7406(2) 3_554
Sr2 Sr1 3.8620(3) 1_455
Sr2 Sr1 3.8620(3) 5_655
Sr2 As2 3.0645(2) 7_566
Sr2 As2 3.0645(2) 3_545
Sr2 As2 3.0645(2) 7_565
Sr2 As2 3.0645(2) 3_544
Sr2 As1 3.2400(4) .
Sr2 As1 3.2400(4) 5
Sr1 Sr1 4.4287(2) 1_554
Sr1 Sr1 4.4287(2) 1_556
Sr1 As2 3.0998(3) 7_665
Sr1 As2 3.0998(3) 7_666
Sr1 As1 3.6892(5) 1_655
Sr1 As1 3.1602(3) 7_665
Sr1 As1 3.3247(5) .
Sr1 As1 3.1602(3) 7_666
