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#$Date: 2021-03-30 12:00:50 +0300 (Tue, 30 Mar 2021) $
#$Revision: 263442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561364.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_1561364
loop_
_publ_author_name
'Iyer, Abishek K.'
'Yin, Wenlong'
'Rudyk, Brent W.'
'Lin, Xinsong'
'Nilges, Tom'
'Mar, Arthur'
_publ_section_title
;
 Metal ion displacements in noncentrosymmetric chalcogenides La3Ga1.67S7,
 La3Ag0.6GaCh7 (Ch=S, Se), and La3MGaSe7 (M=Zn, Cd)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              221
_journal_page_last               231
_journal_paper_doi               10.1016/j.jssc.2016.08.031
_journal_volume                  243
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_structural     'La3 Cd Ga Se7'
_chemical_formula_sum            'Cd Ga La3 Se7'
_chemical_formula_weight         1151.57
_chemical_name_common
'lanthanum cadmium gallium selenide (3/1/1/7)'
_chemical_name_systematic
'lanthanum cadmium gallium selenide (3/1/1/7)'
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.606(5)
_cell_length_b                   10.606(5)
_cell_length_c                   6.380(3)
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      3.89
_cell_volume                     621.5(5)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9152
_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         33.154
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    34.350
_exptl_absorpt_correction_T_max  0.391
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.153
_exptl_crystal_description       irregular
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.041
_refine_diff_density_max         3.336
_refine_diff_density_min         -5.499
_refine_diff_density_rms         0.530
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0772P)²+7.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1328
_reflns_number_total             1587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc11.cif
_cod_data_source_block           5
_cod_original_cell_volume        621.5(7)
_cod_database_code               1561364
_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.
;
_shelx_estimated_absorpt_t_min   0.194
_shelx_estimated_absorpt_t_max   0.333
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
La La 0.14650(10) 0.37530(10) 0.0769(2) 0.0191(2) Uani 1 1 d . . . . .
CdA Cd 0.0000 0.0000 0.001(4) 0.0453(10) Uani 0.179(8) 3 d S T P . .
CdB Cd 0.0000 0.0000 0.3070(10) 0.0453(10) Uani 0.821(8) 3 d S T P . .
Ga Ga 0.3333 0.6667 0.6621(5) 0.0173(6) Uani 1 3 d S T P . .
Se1 Se 0.2537(2) 0.15278(19) 0.0401(3) 0.0225(4) Uani 1 1 d . . . . .
Se2 Se 0.51975(17) 0.09336(18) 0.3084(3) 0.0176(3) Uani 1 1 d . . . . .
Se3 Se 0.3333 0.6667 0.2914(5) 0.0173(5) Uani 1 3 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
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
Se2 La Se3 78.34(6) 5_564 .
Se2 La Se1 98.91(6) 5_564 2
Se3 La Se1 147.26(7) . 2
Se2 La Se2 78.76(7) 5_564 6_554
Se3 La Se2 76.64(6) . 6_554
Se1 La Se2 135.37(7) 2 6_554
Se2 La Se1 139.97(7) 5_564 .
Se3 La Se1 120.52(5) . .
Se1 La Se1 82.60(7) 2 .
Se2 La Se1 73.03(5) 6_554 .
Se2 La Se1 141.38(6) 5_564 6
Se3 La Se1 83.28(7) . 6
Se1 La Se1 79.03(6) 2 6
Se2 La Se1 129.28(6) 6_554 6
Se1 La Se1 78.45(6) . 6
Se2 La Se2 72.53(4) 5_564 2
Se3 La Se2 77.89(5) . 2
Se1 La Se2 70.33(5) 2 2
Se2 La Se2 144.75(5) 6_554 2
Se1 La Se2 141.84(6) . 2
Se1 La Se2 70.54(6) 6 2
Se2 La CdA 126.1(4) 5_564 .
Se3 La CdA 155.6(3) . .
Se1 La CdA 41.41(4) 2 .
Se2 La CdA 104.8(3) 6_554 .
Se1 La CdA 41.27(4) . .
Se1 La CdA 77.1(4) 6 .
Se2 La CdA 108.44(19) 2 .
Se2 La CdB 147.77(6) 5_564 .
Se3 La CdB 127.83(11) . .
Se1 La CdB 48.87(6) 2 .
Se2 La CdB 121.72(6) 6_554 .
Se1 La CdB 48.72(6) . .
Se1 La CdB 46.20(9) 6 .
Se2 La CdB 93.21(6) 2 .
CdA La CdB 30.9(4) . .
CdB CdA CdB 180.0 4_554 .
CdB CdA Se1 96.1(6) 4_554 .
CdB CdA Se1 83.9(6) . .
CdB CdA Se1 96.1(6) 4_554 3
CdB CdA Se1 83.9(6) . 3
Se1 CdA Se1 118.9(2) . 3
CdB CdA Se1 96.1(6) 4_554 2
CdB CdA Se1 83.9(6) . 2
Se1 CdA Se1 118.9(2) . 2
Se1 CdA Se1 118.9(2) 3 2
CdB CdA CdA 180.0 4_554 4
CdB CdA CdA 0.0 . 4
Se1 CdA CdA 83.9(6) . 4
Se1 CdA CdA 83.9(6) 3 4
Se1 CdA CdA 83.9(6) 2 4
CdB CdA CdA 0.0 4_554 4_554
CdB CdA CdA 180.0 . 4_554
Se1 CdA CdA 96.1(6) . 4_554
Se1 CdA CdA 96.1(6) 3 4_554
Se1 CdA CdA 96.1(6) 2 4_554
CdA CdA CdA 180.0 4 4_554
CdB CdA La 98.0(4) 4_554 .
CdB CdA La 82.0(4) . .
Se1 CdA La 60.01(9) . .
Se1 CdA La 165.9(10) 3 .
Se1 CdA La 59.04(9) 2 .
CdA CdA La 82.0(4) 4 .
CdA CdA La 98.0(4) 4_554 .
CdB CdA La 98.0(4) 4_554 2
CdB CdA La 82.0(4) . 2
Se1 CdA La 165.9(10) . 2
Se1 CdA La 59.04(9) 3 2
Se1 CdA La 60.01(9) 2 2
CdA CdA La 82.0(4) 4 2
CdA CdA La 98.0(4) 4_554 2
La CdA La 118.1(2) . 2
CdB CdA La 98.0(4) 4_554 3
CdB CdA La 82.0(4) . 3
Se1 CdA La 59.04(9) . 3
Se1 CdA La 60.01(9) 3 3
Se1 CdA La 165.9(10) 2 3
CdA CdA La 82.0(4) 4 3
CdA CdA La 98.0(4) 4_554 3
La CdA La 118.1(2) . 3
La CdA La 118.1(2) 2 3
CdA CdB CdA 180.0 4 .
CdA CdB Se1 57.64(12) 4 6
CdA CdB Se1 122.36(12) . 6
CdA CdB Se1 57.64(12) 4 5
CdA CdB Se1 122.36(12) . 5
Se1 CdB Se1 94.03(16) 6 5
CdA CdB Se1 57.64(12) 4 4
CdA CdB Se1 122.36(12) . 4
Se1 CdB Se1 94.03(16) 6 4
Se1 CdB Se1 94.03(16) 5 4
CdA CdB Se1 125.97(11) 4 .
CdA CdB Se1 54.03(11) . .
Se1 CdB Se1 88.43(4) 6 .
Se1 CdB Se1 88.43(4) 5 .
Se1 CdB Se1 176.4(2) 4 .
CdA CdB Se1 125.97(11) 4 3
CdA CdB Se1 54.03(11) . 3
Se1 CdB Se1 176.4(2) 6 3
Se1 CdB Se1 88.43(4) 5 3
Se1 CdB Se1 88.43(4) 4 3
Se1 CdB Se1 89.00(15) . 3
CdA CdB Se1 125.97(11) 4 2
CdA CdB Se1 54.03(11) . 2
Se1 CdB Se1 88.43(4) 6 2
Se1 CdB Se1 176.4(2) 5 2
Se1 CdB Se1 88.43(4) 4 2
Se1 CdB Se1 89.00(15) . 2
Se1 CdB Se1 89.00(15) 3 2
CdA CdB CdB 180.0 4 4_554
CdA CdB CdB 0.0 . 4_554
Se1 CdB CdB 122.36(12) 6 4_554
Se1 CdB CdB 122.36(12) 5 4_554
Se1 CdB CdB 122.36(12) 4 4_554
Se1 CdB CdB 54.03(11) . 4_554
Se1 CdB CdB 54.03(11) 3 4_554
Se1 CdB CdB 54.03(11) 2 4_554
CdA CdB CdB 0.000(4) 4 4
CdA CdB CdB 180.0 . 4
Se1 CdB CdB 57.64(12) 6 4
Se1 CdB CdB 57.64(12) 5 4
Se1 CdB CdB 57.64(12) 4 4
Se1 CdB CdB 125.97(11) . 4
Se1 CdB CdB 125.97(11) 3 4
Se1 CdB CdB 125.97(11) 2 4
CdB CdB CdB 180.0 4_554 4
CdA CdB La 112.90(9) 4 .
CdA CdB La 67.10(9) . .
Se1 CdB La 55.26(6) 6 .
Se1 CdB La 127.09(5) 5 .
Se1 CdB La 126.27(5) 4 .
Se1 CdB La 53.43(6) . .
Se1 CdB La 121.13(19) 3 .
Se1 CdB La 52.64(6) 2 .
CdB CdB La 67.10(9) 4_554 .
CdB CdB La 112.90(9) 4 .
CdA CdB La 112.90(9) 4 2
CdA CdB La 67.10(9) . 2
Se1 CdB La 127.09(5) 6 2
Se1 CdB La 126.27(5) 5 2
Se1 CdB La 55.26(6) 4 2
Se1 CdB La 121.13(19) . 2
Se1 CdB La 52.64(6) 3 2
Se1 CdB La 53.43(6) 2 2
CdB CdB La 67.10(9) 4_554 2
CdB CdB La 112.90(9) 4 2
La CdB La 105.83(10) . 2
Se3 Ga Se2 112.79(9) . 4_665
Se3 Ga Se2 112.79(9) . 5_565
Se2 Ga Se2 105.96(10) 4_665 5_565
Se3 Ga Se2 112.79(9) . 6
Se2 Ga Se2 105.96(10) 4_665 6
Se2 Ga Se2 105.96(10) 5_565 6
CdA Se1 CdB 26.2(6) . 4_554
CdA Se1 CdB 42.1(6) . .
CdB Se1 CdB 68.33(6) 4_554 .
CdA Se1 La 79.54(8) . 3
CdB Se1 La 83.11(6) 4_554 3
CdB Se1 La 78.49(5) . 3
CdA Se1 La 78.72(8) . .
CdB Se1 La 82.39(5) 4_554 .
CdB Se1 La 77.85(5) . .
La Se1 La 155.51(7) 3 .
CdA Se1 La 104.8(6) . 5_554
CdB Se1 La 78.53(12) 4_554 5_554
CdB Se1 La 146.86(12) . 5_554
La Se1 La 98.57(6) 3 5_554
La Se1 La 97.75(6) . 5_554
Ga Se2 La 88.74(7) 4_664 6_655
Ga Se2 La 86.15(7) 4_664 5
La Se2 La 101.45(7) 6_655 5
Ga Se2 La 121.05(10) 4_664 3
La Se2 La 146.02(6) 6_655 3
La Se2 La 96.88(6) 5 3
Ga Se3 La 116.77(6) . 3_565
Ga Se3 La 116.77(6) . 2_665
La Se3 La 101.28(7) 3_565 2_665
Ga Se3 La 116.77(6) . .
La Se3 La 101.28(7) 3_565 .
La Se3 La 101.28(7) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La Se2 2.977(2) 5_564
La Se3 3.037(2) .
La Se1 3.060(2) 2
La Se2 3.090(2) 6_554
La Se1 3.099(2) .
La Se1 3.163(3) 6
La Se2 3.213(2) 2
La CdA 3.509(4) .
La CdB 3.772(3) .
CdA CdB 1.23(3) 4_554
CdA CdB 1.96(3) .
CdA Se1 2.360(3) .
CdA Se1 2.360(3) 3
CdA Se1 2.360(3) 2
CdA CdA 3.1900(16) 4
CdA CdA 3.1900(16) 4_554
CdA La 3.509(4) 2
CdA La 3.509(4) 3
CdB CdA 1.23(3) 4
CdB Se1 2.778(4) 6
CdB Se1 2.778(4) 5
CdB Se1 2.778(4) 4
CdB Se1 2.900(4) .
CdB Se1 2.900(4) 3
CdB Se1 2.900(4) 2
CdB CdB 3.1900(16) 4_554
CdB CdB 3.1900(16) 4
CdB La 3.772(3) 2
Ga Se3 2.365(5) .
Ga Se2 2.411(2) 4_665
Ga Se2 2.411(2) 5_565
Ga Se2 2.411(2) 6
Se1 CdB 2.778(4) 4_554
Se1 La 3.060(2) 3
Se1 La 3.163(3) 5_554
Se2 Ga 2.411(2) 4_664
Se2 La 2.977(2) 6_655
Se2 La 3.090(2) 5
Se2 La 3.213(2) 3
Se3 La 3.037(2) 3_565
Se3 La 3.037(2) 2_665
