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#$Date: 2024-10-06 12:07:46 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063440.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_7063440
loop_
_publ_author_name
'Srivastava, Komal'
'Ray, Akshay K.'
'Yadav, Sweta'
'Deepa, Melepurath'
'Prakash, Jai'
_publ_section_title
;
 A low-temperature solution route for the synthesis of single crystals of
 BaSe3 and its photovoltaic study
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16869
_journal_page_last               16876
_journal_paper_doi               10.1039/D4NJ03041A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'Ba Se3'
_chemical_formula_weight         374.22
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2871(3)
_cell_length_b                   7.2871(3)
_cell_length_c                   4.2516(3)
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      3.95
_cell_volume                     225.77(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         3.955
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    32.759
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    5.505
_exptl_crystal_description       Block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_coef       0.0053(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0139P)²+0.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0329
_reflns_Friedel_coverage         0.608
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                373
_reflns_number_total             381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03041a2.cif
_cod_data_source_block           BaSe3
_cod_depositor_comments          'Adding full bibliography for 7063440.cif.'
_cod_database_code               7063440
_shelx_shelxl_version_number     2017/1
_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_res_file
;
TITL mo_JAIP000104_3_0m_a.res in P-42(1)m
    BaSe3.res
    created by SHELXL-2017/1 at 15:59:58 on 22-Jan-2024
CELL 0.71073 7.2871 7.2871 4.2516 90 90 90
ZERR 2 0.0003 0.0003 0.0003 0 0 0
LATT -1
SYMM +Y,-X,-Z
SYMM -Y,+X,-Z
SYMM 0.5+X,0.5-Y,-Z
SYMM 0.5-X,0.5+Y,-Z
SYMM -X,-Y,+Z
SYMM 0.5-Y,0.5-X,+Z
SYMM 0.5+Y,0.5+X,+Z
SFAC Ba Se
UNIT 2 6

L.S. 4
PLAN  -5 0 0
TEMP 0
HTAB
CONF
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM <olex2.extras>
REM <HklSrc "%.\\BaSe3.hkl">
REM </olex2.extras>

WGHT    0.013900    0.066900
EXTI    0.005250
BASF   0.08623
FVAR       0.50609
BA1   1    0.000000    0.000000    0.000000    10.25000    0.01483    0.01483 =
         0.01233    0.00000    0.00000    0.00000
SE1   2    0.191891    0.691891    0.483173    10.50000    0.01116    0.01116 =
         0.01778   -0.00055   -0.00055    0.00006
SE2   2    0.000000    0.500000    0.173317    10.25000    0.01212    0.01212 =
         0.01599    0.00000    0.00000   -0.00036
HKLF 4




REM  mo_JAIP000104_3_0m_a.res in P-42(1)m
REM R1 =  0.0139 for     373 Fo > 4sig(Fo)  and  0.0149 for all     381 data
REM     15 parameters refined using      0 restraints

END

WGHT      0.0139      0.0670

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  1.441,  deepest hole -0.409,  1-sigma level  0.158
Q1    1   0.0000  0.0000 -0.2078  10.50000  0.05    1.44
Q2    1  -0.5000  0.0000 -0.4086  10.25000  0.05    0.95
Q3    1  -0.5000  0.0000  0.0183  10.25000  0.05    0.94
Q4    1   0.3081  0.1919  0.2798  10.50000  0.05    0.87
Q5    1   0.3044  0.1956 -0.2597  10.50000  0.05    0.75
;
_shelx_res_checksum              36481
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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
Ba1 Ba 0.000000 0.000000 0.000000 0.01399(13) Uani 1 4 d S T P . .
Se1 Se 0.19189(5) 0.69189(5) 0.48317(14) 0.01337(14) Uani 1 2 d S T P . .
Se2 Se 0.000000 0.500000 0.17332(17) 0.01341(17) Uani 1 4 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.01483(15) 0.01483(15) 0.0123(2) 0.000 0.000 0.000
Se1 0.01116(16) 0.01116(16) 0.0178(3) -0.00055(17) -0.00055(17) 0.00006(19)
Se2 0.0121(2) 0.0121(2) 0.0160(4) 0.000 0.000 -0.0004(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
Se1 Ba1 Se1 112.101(9) 2_455 6_565 ?
Se1 Ba1 Se1 104.332(17) 2_455 3_655 ?
Se1 Ba1 Se1 112.101(9) 6_565 3_655 ?
Se1 Ba1 Se1 112.101(9) 2_455 1_545 ?
Se1 Ba1 Se1 104.332(17) 6_565 1_545 ?
Se1 Ba1 Se1 112.101(9) 3_655 1_545 ?
Se1 Ba1 Se1 178.116(16) 2_455 3_656 ?
Se1 Ba1 Se1 66.924(3) 6_565 3_656 ?
Se1 Ba1 Se1 77.552(5) 3_655 3_656 ?
Se1 Ba1 Se1 66.924(3) 1_545 3_656 ?
Se1 Ba1 Se1 66.924(3) 2_455 1_544 ?
Se1 Ba1 Se1 178.116(16) 6_565 1_544 ?
Se1 Ba1 Se1 66.924(3) 3_655 1_544 ?
Se1 Ba1 Se1 77.552(5) 1_545 1_544 ?
Se1 Ba1 Se1 114.100(9) 3_656 1_544 ?
Se1 Ba1 Se1 77.552(5) 2_455 2_456 ?
Se1 Ba1 Se1 66.924(3) 6_565 2_456 ?
Se1 Ba1 Se1 178.116(16) 3_655 2_456 ?
Se1 Ba1 Se1 66.924(3) 1_545 2_456 ?
Se1 Ba1 Se1 100.564(16) 3_656 2_456 ?
Se1 Ba1 Se1 114.100(9) 1_544 2_456 ?
Se1 Ba1 Se1 66.924(3) 2_455 6_564 ?
Se1 Ba1 Se1 77.552(5) 6_565 6_564 ?
Se1 Ba1 Se1 66.924(3) 3_655 6_564 ?
Se1 Ba1 Se1 178.116(16) 1_545 6_564 ?
Se1 Ba1 Se1 114.100(9) 3_656 6_564 ?
Se1 Ba1 Se1 100.564(16) 1_544 6_564 ?
Se1 Ba1 Se1 114.100(9) 2_456 6_564 ?
Se1 Ba1 Se2 38.860(12) 2_455 2_455 ?
Se1 Ba1 Se2 73.282(12) 6_565 2_455 ?
Se1 Ba1 Se2 122.378(13) 3_655 2_455 ?
Se1 Ba1 Se2 122.062(11) 1_545 2_455 ?
Se1 Ba1 Se2 140.052(13) 3_656 2_455 ?
Se1 Ba1 Se2 105.778(11) 1_544 2_455 ?
Se1 Ba1 Se2 59.117(13) 2_456 2_455 ?
Se1 Ba1 Se2 58.315(11) 6_564 2_455 ?
Se1 Ba1 Se2 122.062(10) 2_455 . ?
Se1 Ba1 Se2 38.860(12) 6_565 . ?
Se1 Ba1 Se2 73.282(12) 3_655 . ?
Se1 Ba1 Se2 122.378(13) 1_545 . ?
Se1 Ba1 Se2 58.315(11) 3_656 . ?
Se1 Ba1 Se2 140.052(13) 1_544 . ?
Se1 Ba1 Se2 105.778(11) 2_456 . ?
Se1 Ba1 Se2 59.117(13) 6_564 . ?
Se2 Ba1 Se2 92.252(4) 2_455 . ?
Se1 Ba1 Se2 122.378(13) 2_455 2 ?
Se1 Ba1 Se2 122.062(10) 6_565 2 ?
Se1 Ba1 Se2 38.860(12) 3_655 2 ?
Se1 Ba1 Se2 73.282(12) 1_545 2 ?
Se1 Ba1 Se2 59.117(13) 3_656 2 ?
Se1 Ba1 Se2 58.315(11) 1_544 2 ?
Se1 Ba1 Se2 140.052(13) 2_456 2 ?
Se1 Ba1 Se2 105.778(11) 6_564 2 ?
Se2 Ba1 Se2 157.13(2) 2_455 2 ?
Se2 Ba1 Se2 92.252(4) . 2 ?
Se1 Ba1 Se2 73.282(12) 2_455 1_545 ?
Se1 Ba1 Se2 122.378(13) 6_565 1_545 ?
Se1 Ba1 Se2 122.062(11) 3_655 1_545 ?
Se1 Ba1 Se2 38.860(12) 1_545 1_545 ?
Se1 Ba1 Se2 105.778(12) 3_656 1_545 ?
Se1 Ba1 Se2 59.117(13) 1_544 1_545 ?
Se1 Ba1 Se2 58.315(11) 2_456 1_545 ?
Se1 Ba1 Se2 140.052(13) 6_564 1_545 ?
Se2 Ba1 Se2 92.252(4) 2_455 1_545 ?
Se2 Ba1 Se2 157.13(2) . 1_545 ?
Se2 Ba1 Se2 92.252(4) 2 1_545 ?
Se2 Se1 Ba1 78.974(16) . 4 ?
Se2 Se1 Ba1 78.974(16) . 1_565 ?
Ba1 Se1 Ba1 100.579(16) 4 1_565 ?
Se2 Se1 Ba1 119.948(13) . 4_556 ?
Ba1 Se1 Ba1 77.552(5) 4 4_556 ?
Ba1 Se1 Ba1 159.584(17) 1_565 4_556 ?
Se2 Se1 Ba1 119.948(13) . 1_566 ?
Ba1 Se1 Ba1 159.584(17) 4 1_566 ?
Ba1 Se1 Ba1 77.552(5) 1_565 1_566 ?
Ba1 Se1 Ba1 97.048(16) 4_556 1_566 ?
Se1 Se2 Se1 112.66(4) . 6_565 ?
Se1 Se2 Ba1 133.370(12) . . ?
Se1 Se2 Ba1 62.166(9) 6_565 . ?
Se1 Se2 Ba1 133.370(12) . 4_455 ?
Se1 Se2 Ba1 62.166(9) 6_565 4_455 ?
Ba1 Se2 Ba1 87.748(4) . 4_455 ?
Se1 Se2 Ba1 62.167(9) . 1_565 ?
Se1 Se2 Ba1 133.370(12) 6_565 1_565 ?
Ba1 Se2 Ba1 157.13(2) . 1_565 ?
Ba1 Se2 Ba1 87.748(4) 4_455 1_565 ?
Se1 Se2 Ba1 62.167(9) . 4 ?
Se1 Se2 Ba1 133.370(12) 6_565 4 ?
Ba1 Se2 Ba1 87.748(4) . 4 ?
Ba1 Se2 Ba1 157.13(2) 4_455 4 ?
Ba1 Se2 Ba1 87.748(4) 1_565 4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Se1 3.3491(4) 2_455 ?
Ba1 Se1 3.3491(4) 6_565 ?
Ba1 Se1 3.3491(4) 3_655 ?
Ba1 Se1 3.3491(4) 1_545 ?
Ba1 Se1 3.4387(4) 3_656 ?
Ba1 Se1 3.4387(4) 1_544 ?
Ba1 Se1 3.4387(4) 2_456 ?
Ba1 Se1 3.4387(4) 6_564 ?
Ba1 Se2 3.7173(2) 2_455 ?
Ba1 Se2 3.7173(2) . ?
Ba1 Se2 3.7173(2) 2 ?
Ba1 Se2 3.7173(2) 1_545 ?
Se1 Se2 2.3762(7) . ?
