#------------------------------------------------------------------------------
#$Date: 2019-10-19 03:03:34 +0300 (Sat, 19 Oct 2019) $
#$Revision: 219428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/43/7124344.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_7124344
loop_
_publ_author_name
'Li, Ya-Nan'
'Chi, Yang'
'Sun, Zong-Dong'
'Xue, Huaiguo'
'Suen, Nian-Tzu'
'Guo, Sheng-Ping'
_publ_section_title
;
 Partial substitution induced centrosymmetric to noncentrosymmetric
 structure transformation and promising second-order nonlinear optical
 properties of (K0.38Ba0.81)Ga2Se4
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07112A
_journal_year                    2019
_chemical_formula_moiety         '0.5(Ba1.61 Ga4 K0.77 Se8)'
_chemical_formula_sum            'Ba0.81 Ga2 K0.38 Se4'
_chemical_formula_weight         581.38
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_audit_creation_date             2019-05-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-18 deposited with the CCDC.    2019-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0211(4)
_cell_length_b                   8.0211(4)
_cell_length_c                   6.2888(8)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.17
_cell_measurement_theta_min      3.59
_cell_volume                     404.61(6)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            860
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         3.592
_exptl_absorpt_coefficient_mu    28.598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   0.867
_exptl_transmission_factor_min   0.508
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.436
_refine_ls_abs_structure_details
;
 Flack x determined using 80 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         203
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0379
_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)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                198
_reflns_number_total             203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07112a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        404.61(7)
_cod_database_code               7124344
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.0(5)
 0.0(5)
2. Shared sites
{Ba1, K1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ba1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(K1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(Ba1) = Uanis(K1)
4. Others
 2*[Sof(Ba1)]+1*[Sof(K1)]=2 with esd of 0.01
;
_shelx_res_file
;
    a.res created by SHELXL-2014/7

TITL b in I4cm (Ba0.81K0.38)Ga2Se4
CELL 0.71073 8.0211 8.0211 6.2888 90 90 90
ZERR 2 0.0004 0.0004 0.0008 0 0 0
LATT -2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SYMM +X,-Y,0.5+Z
SYMM -X,+Y,0.5+Z
SYMM -Y,-X,0.5+Z
SYMM +Y,+X,0.5+Z
SFAC Ga Se Ba K
UNIT 4 8 1.62 0.76
ISOR 0.02 0.02 $Ba
ISOR 0.02 0.02 $K
EADP Ba1 K1
EXYZ Ba1 K1
SUMP 2 0.01 2 2 1 3

L.S. 20
PLAN  5
TEMP 23
fmap 2
acta
TWIN 0 1 0 1 0 0 0 0 -1 2
OMIT -3 51
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.059200
EXTI    0.025804
BASF   0.03053
FVAR       0.12513   0.80673   0.38708
BA1   3    0.000000    0.000000    0.133122    20.12500    0.00325    0.00325 =
         0.08164    0.00000    0.00000    0.00000
K1    4    0.000000    0.000000    0.133122    30.12500    0.00325    0.00325 =
         0.08164    0.00000    0.00000    0.00000
GA1   1    0.500000    0.000000    0.132341    10.25000    0.00843    0.00843 =
         0.00939    0.00000    0.00000    0.00435
SE1   2    0.337617    0.162383    0.381080    10.50000    0.00853    0.00853 =
         0.01381    0.00077   -0.00077    0.00555
HKLF 4

REM  b in I4cm (Ba0.81K0.38)Ga2Se4
REM R1 =  0.0379 for     198 Fo > 4sig(Fo)  and  0.0380 for all     203 data
REM     18 parameters refined using     14 restraints

END

WGHT      0.0592      0.0000

REM Highest difference peak  1.806,  deepest hole -1.289,  1-sigma level  0.436
Q1    1   0.0000  0.0000  0.2964  10.25000  0.05    1.81
Q2    1   0.0000  0.0000 -0.0310  10.25000  0.05    1.80
Q3    1   0.3401  0.1599  0.5289  10.50000  0.05    1.42
Q4    1   0.3429  0.1571  0.2315  10.50000  0.05    1.39
Q5    1   0.1564  0.1631  0.3821  11.00000  0.05    1.02
;
_shelx_res_checksum              82123
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'-y, -x, z+1/2'
'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'
'-x+1/2, y+1/2, z+1'
'-y+1/2, -x+1/2, z+1'
'y+1/2, x+1/2, z+1'
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
Ba1 Ba 0.0000 0.0000 0.133(5) 0.0294(13) Uani 0.403(18) 4 d S TU P
K1 K 0.0000 0.0000 0.133(5) 0.0294(13) Uani 0.19(4) 4 d S TU P
Ga1 Ga 0.5000 0.0000 0.132(2) 0.0088(9) Uani 1 4 d S T P
Se1 Se 0.33762(7) 0.16238(7) 0.38108(2) 0.0103(8) Uani 1 2 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 0.0033(13) 0.0033(13) 0.082(3) 0.000 0.000 0.000
K1 0.0033(13) 0.0033(13) 0.082(3) 0.000 0.000 0.000
Ga1 0.0084(10) 0.0084(10) 0.0094(12) 0.000 0.000 0.0044(16)
Se1 0.0085(9) 0.0085(9) 0.0138(11) 0.0008(12) -0.0008(12) 0.0055(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
Ba1 Ba1 Ba1 180.0 5 5_554
Ba1 Ba1 K1 180.0 5 5_554
Ba1 Ba1 Se1 62.2(4) 5_554 9_444
Ba1 Ba1 Se1 62.6(4) 5 4
Ba1 Ba1 Se1 117.4(4) 5_554 2
Ba1 Ba1 Se1 62.2(4) 5_554 12_454
Ba1 Ba1 Se1 117.4(4) 5_554 4
Ba1 Ba1 Se1 62.2(4) 5_554 11_544
Ba1 Ba1 Se1 117.8(4) 5 12_454
Ba1 Ba1 Se1 117.8(4) 5 9_444
Ba1 Ba1 Se1 117.8(4) 5 10_554
Ba1 Ba1 Se1 62.6(4) 5 3
Ba1 Ba1 Se1 117.8(4) 5 11_544
Ba1 Ba1 Se1 62.2(4) 5_554 10_554
Ba1 Ba1 Se1 62.6(4) 5 .
Ba1 Ba1 Se1 117.4(4) 5_554 3
Ba1 Ba1 Se1 117.4(4) 5_554 .
Ba1 Ba1 Se1 62.6(4) 5 2
K1 Ba1 Ba1 0.0 5_554 5_554
K1 Ba1 Ba1 180.0 5 5_554
K1 Ba1 Ba1 0.0 5 5
K1 Ba1 K1 180.0 5 5_554
K1 Ba1 Se1 62.2(4) 5_554 9_444
K1 Ba1 Se1 62.2(4) 5_554 11_544
K1 Ba1 Se1 62.6(4) 5 .
K1 Ba1 Se1 117.8(4) 5 12_454
K1 Ba1 Se1 117.8(4) 5 10_554
K1 Ba1 Se1 117.4(4) 5_554 2
K1 Ba1 Se1 62.6(4) 5 4
K1 Ba1 Se1 117.4(4) 5_554 3
K1 Ba1 Se1 117.8(4) 5 9_444
K1 Ba1 Se1 62.6(4) 5 3
K1 Ba1 Se1 62.2(4) 5_554 10_554
K1 Ba1 Se1 62.2(4) 5_554 12_454
K1 Ba1 Se1 62.6(4) 5 2
K1 Ba1 Se1 117.4(4) 5_554 4
K1 Ba1 Se1 117.4(4) 5_554 .
K1 Ba1 Se1 117.8(4) 5 11_544
Se1 Ba1 Se1 125.1(9) 3 4
Se1 Ba1 Se1 66.519(14) 2 9_444
Se1 Ba1 Se1 66.519(14) 3 12_454
Se1 Ba1 Se1 77.4(4) 12_454 10_554
Se1 Ba1 Se1 145.92(3) 3 11_544
Se1 Ba1 Se1 77.8(4) 4 .
Se1 Ba1 Se1 124.4(9) 9_444 10_554
Se1 Ba1 Se1 77.8(4) 2 4
Se1 Ba1 Se1 145.92(3) . 9_444
Se1 Ba1 Se1 125.1(9) 2 .
Se1 Ba1 Se1 74.03(2) . 11_544
Se1 Ba1 Se1 77.4(4) 9_444 11_544
Se1 Ba1 Se1 66.519(14) 4 11_544
Se1 Ba1 Se1 66.519(14) . 10_554
Se1 Ba1 Se1 77.8(4) 3 .
Se1 Ba1 Se1 74.03(2) 2 12_454
Se1 Ba1 Se1 124.4(9) 12_454 11_544
Se1 Ba1 Se1 74.03(2) 4 9_444
Se1 Ba1 Se1 77.4(4) 10_554 11_544
Se1 Ba1 Se1 145.92(3) 4 12_454
Se1 Ba1 Se1 77.8(4) 3 2
Se1 Ba1 Se1 134.83(3) 2 11_544
Se1 Ba1 Se1 145.92(3) 2 10_554
Se1 Ba1 Se1 134.83(3) . 12_454
Se1 Ba1 Se1 134.83(3) 3 9_444
Se1 Ba1 Se1 134.83(3) 4 10_554
Se1 Ba1 Se1 77.4(4) 9_444 12_454
Se1 Ba1 Se1 74.03(2) 3 10_554
K1 Ga1 K1 90.000(2) 13_544 1_655
K1 Ga1 K1 90.000(2) 13_554 1_655
K1 Ga1 K1 179.9(11) 13_544 13_554
Se1 Ga1 K1 57.6(3) 12_554 13_554
Se1 Ga1 K1 57.6(3) 12_554 1_655
Se1 Ga1 K1 122.6(5) 2_655 13_554
Se1 Ga1 K1 122.6(5) . 1_655
Se1 Ga1 K1 122.6(5) . 13_544
Se1 Ga1 K1 57.3(3) 2_655 13_544
Se1 Ga1 K1 57.6(3) 11_544 13_544
Se1 Ga1 K1 122.5(5) 12_554 13_544
Se1 Ga1 K1 57.3(3) 2_655 1_655
Se1 Ga1 K1 122.5(5) 11_544 13_554
Se1 Ga1 K1 57.3(3) . 13_554
Se1 Ga1 K1 122.5(5) 11_544 1_655
Se1 Ga1 Se1 114.926(14) 2_655 11_544
Se1 Ga1 Se1 99.3(5) . 2_655
Se1 Ga1 Se1 114.926(15) 2_655 12_554
Se1 Ga1 Se1 98.8(5) 11_544 12_554
Se1 Ga1 Se1 114.926(14) . 12_554
Se1 Ga1 Se1 114.926(14) . 11_544
Ba1 Se1 Ba1 145.92(3) . 9
Ba1 Se1 Ba1 113.8(7) . 13_554
Ba1 Se1 Ba1 113.2(7) 9 5
Ba1 Se1 Ba1 55.236(8) . 5
Ba1 Se1 Ba1 145.92(3) 13_554 5
Ba1 Se1 Ba1 55.236(8) 13_554 9
Ba1 Se1 K1 55.2 . 5
Ba1 Se1 K1 113.2(7) 9 5
Ba1 Se1 K1 0.000(1) 9 9
Ba1 Se1 K1 145.9 . 9
Ba1 Se1 K1 145.92(3) 13_554 5
Ba1 Se1 K1 113.8 . 13_554
Ba1 Se1 K1 55.236(8) 13_554 9
K1 Se1 Ba1 0.0 5 5
K1 Se1 Ba1 145.9 13_554 5
K1 Se1 Ba1 0.0 13_554 13_554
K1 Se1 Ba1 113.2 9 5
K1 Se1 Ba1 55.2 13_554 9
K1 Se1 K1 55.236(8) 13_554 9
K1 Se1 K1 145.92(3) 13_554 5
K1 Se1 K1 113.2(7) 9 5
Ga1 Se1 Ba1 121.7(3) . 5
Ga1 Se1 Ba1 121.5(3) 11_545 .
Ga1 Se1 Ba1 121.5(3) 11_545 13_554
Ga1 Se1 Ba1 121.7(3) . 9
Ga1 Se1 Ba1 85.7(3) . .
Ga1 Se1 Ba1 85.7(3) . 13_554
Ga1 Se1 Ba1 85.3(3) 11_545 9
Ga1 Se1 Ba1 85.3(3) 11_545 5
Ga1 Se1 K1 85.3(3) 11_545 5
Ga1 Se1 K1 121.5(3) 11_545 13_554
Ga1 Se1 K1 85.7(3) . 13_554
Ga1 Se1 K1 121.7(3) . 9
Ga1 Se1 K1 121.7(3) . 5
Ga1 Se1 K1 85.3(3) 11_545 9
Ga1 Se1 Ga1 80.96(3) . 11_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Ba1 3.1444(4) 5
Ba1 Ba1 3.1444(4) 5_554
Ba1 K1 3.1444(4) 5_554
Ba1 K1 3.1444(4) 5
Ba1 Se1 3.385(13) 3
Ba1 Se1 3.397(14) 12_454
Ba1 Se1 3.397(14) 10_554
Ba1 Se1 3.385(13) 4
Ba1 Se1 3.385(13) 2
Ba1 Se1 3.386(13) .
Ba1 Se1 3.397(14) 11_544
Ba1 Se1 3.397(14) 9_444
Ga1 K1 4.0106(2) 13_554
Ga1 K1 4.0106(2) 1_655
Ga1 K1 4.0106(2) 13_544
Ga1 Se1 2.427(10) 12_554
Ga1 Se1 2.427(10) 11_544
Ga1 Se1 2.417(10) 2_655
Ga1 Se1 2.417(10) .
Se1 Ba1 3.386(13) 13_554
Se1 Ba1 3.397(14) 9
Se1 Ba1 3.397(14) 5
Se1 K1 3.397(14) 9
Se1 K1 3.386(13) 13_554
Se1 K1 3.397(14) 5
Se1 Ga1 2.427(10) 11_545
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0(5)
2 0.0(5)
