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#$Date: 2021-04-16 11:20:33 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561845.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_1561845
loop_
_publ_author_name
'Iyer, Abishek K.'
'Rudyk, Brent W.'
'Lin, Xinsong'
'Singh, Harpreet'
'Sharma, Arzoo Z.'
'Wiebe, Christopher R.'
'Mar, Arthur'
_publ_section_title
;
 Noncentrosymmetric rare-earth copper gallium chalcogenides RE3CuGaCh7
 (RE=La--Nd; Ch=S, Se): An unexpected combination
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              150
_journal_page_last               159
_journal_paper_doi               10.1016/j.jssc.2015.05.016
_journal_volume                  229
_journal_year                    2015
_chemical_formula_structural     'La3 Cu Ga Se7'
_chemical_formula_sum            'Cu Ga La3 Se7'
_chemical_formula_weight         1102.71
_chemical_name_common            'lanthanum copper gallium selenide (3/1/1/7)'
_chemical_name_systematic        'lanthanum copper 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   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.626(10)
_cell_length_b                   10.626(10)
_cell_length_c                   6.392(6)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      3.88
_cell_volume                     625.0(10)
_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  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0839
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_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            8781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.068
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    34.160
_exptl_absorpt_correction_T_max  0.4197
_exptl_absorpt_correction_T_min  0.1818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.588
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.389
_refine_ls_abs_structure_details
;
 Flack x determined using 580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.12(3)
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0394
_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)+(0.0490P)²+2.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                1387
_reflns_number_total             1548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-229-150.cif
_cod_data_source_block           La3CuGaSe7
_cod_original_cell_volume        625.0(14)
_cod_database_code               1561845
_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   0.164
_shelx_estimated_absorpt_t_max   0.357
_shelxl_version_number           2013-4
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 0.14809(12) 0.36952(11) 0.0555(2) 0.0230(2) Uani 1 1 d . . . . .
Cu1A Cu 0.0000 0.0000 0.0000(18) 0.0232(16) Uani 0.68(2) 3 d S T P . .
Cu1B Cu 0.0000 0.0000 -0.092(4) 0.0232(16) Uani 0.32(2) 3 d S T P . .
Ga Ga 0.3333 0.6667 0.6421(6) 0.0245(8) Uani 1 3 d S T P . .
Se1 Se 0.25444(19) 0.1501(2) 0.0177(3) 0.0202(4) Uani 1 1 d . . . . .
Se2 Se 0.52186(19) 0.09187(19) 0.2881(3) 0.0197(4) Uani 1 1 d . . . . .
Se3 Se 0.3333 0.6667 0.2693(5) 0.0168(6) 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Se1 97.35(6) 5_564 2
Se2 La Se1 140.45(8) 5_564 .
Se1 La Se1 84.13(7) 2 .
Se2 La Se3 77.18(8) 5_564 .
Se1 La Se3 145.75(6) 2 .
Se1 La Se3 121.63(5) . .
Se2 La Se2 78.47(8) 5_564 6_554
Se1 La Se2 136.93(7) 2 6_554
Se1 La Se2 74.17(5) . 6_554
Se3 La Se2 75.81(8) . 6_554
Se2 La Se1 139.92(6) 5_564 6
Se1 La Se1 80.22(6) 2 6
Se1 La Se1 79.47(6) . 6
Se3 La Se1 82.88(9) . 6
Se2 La Se1 129.50(7) 6_554 6
Se2 La Se2 70.77(7) 5_564 2
Se1 La Se2 70.32(5) 2 2
Se1 La Se2 143.36(6) . 2
Se3 La Se2 76.06(5) . 2
Se2 La Se2 142.01(6) 6_554 2
Se1 La Se2 70.84(7) 6 2
Se2 La Cu1A 127.50(17) 5_564 .
Se1 La Cu1A 42.17(4) 2 .
Se1 La Cu1A 41.97(4) . .
Se3 La Cu1A 155.26(18) . .
Se2 La Cu1A 108.02(13) 6_554 .
Se1 La Cu1A 76.0(2) 6 .
Se2 La Cu1A 108.26(10) 2 .
Se2 La Cu1B 119.7(3) 5_564 .
Se1 La Cu1B 42.97(8) 2 .
Se1 La Cu1B 42.80(8) . .
Se3 La Cu1B 162.5(3) . .
Se2 La Cu1B 102.0(3) 6_554 .
Se1 La Cu1B 85.5(4) 6 .
Se2 La Cu1B 112.27(17) 2 .
Cu1A La Cu1B 9.5(3) . .
Cu1B Cu1A Se1 92.7(3) . .
Cu1B Cu1A Se1 92.7(3) . 3
Se1 Cu1A Se1 119.77(5) . 3
Cu1B Cu1A Se1 92.7(3) . 2
Se1 Cu1A Se1 119.77(5) . 2
Se1 Cu1A Se1 119.77(5) 3 2
Cu1B Cu1A Cu1B 180.0 . 4
Se1 Cu1A Cu1B 87.3(3) . 4
Se1 Cu1A Cu1B 87.3(3) 3 4
Se1 Cu1A Cu1B 87.3(3) 2 4
Cu1B Cu1A La 95.9(2) . 2
Se1 Cu1A La 171.3(5) . 2
Se1 Cu1A La 59.27(5) 3 2
Se1 Cu1A La 60.50(5) 2 2
Cu1B Cu1A La 84.1(2) 4 2
Cu1B Cu1A La 95.9(2) . 3
Se1 Cu1A La 59.27(5) . 3
Se1 Cu1A La 60.50(5) 3 3
Se1 Cu1A La 171.3(5) 2 3
Cu1B Cu1A La 84.1(2) 4 3
La Cu1A La 118.95(7) 2 3
Cu1B Cu1A La 95.9(2) . .
Se1 Cu1A La 60.50(5) . .
Se1 Cu1A La 171.3(5) 3 .
Se1 Cu1A La 59.27(5) 2 .
Cu1B Cu1A La 84.1(2) 4 .
La Cu1A La 118.95(7) 2 .
La Cu1A La 118.95(7) 3 .
Cu1A Cu1B Se1 73.4(6) . .
Cu1A Cu1B Se1 73.4(6) . 3
Se1 Cu1B Se1 112.2(5) . 3
Cu1A Cu1B Se1 73.4(6) . 2
Se1 Cu1B Se1 112.2(5) . 2
Se1 Cu1B Se1 112.2(5) 3 2
Cu1A Cu1B Cu1A 180.0 . 4_554
Se1 Cu1B Cu1A 106.6(6) . 4_554
Se1 Cu1B Cu1A 106.6(6) 3 4_554
Se1 Cu1B Cu1A 106.6(6) 2 4_554
Cu1A Cu1B La 74.6(4) . 2
Se1 Cu1B La 148.0(10) . 2
Se1 Cu1B La 56.88(16) 3 2
Se1 Cu1B La 58.05(16) 2 2
Cu1A Cu1B La 105.4(4) 4_554 2
Cu1A Cu1B La 74.6(4) . 3
Se1 Cu1B La 56.88(16) . 3
Se1 Cu1B La 58.05(16) 3 3
Se1 Cu1B La 148.0(10) 2 3
Cu1A Cu1B La 105.4(4) 4_554 3
La Cu1B La 113.2(3) 2 3
Cu1A Cu1B La 74.6(4) . .
Se1 Cu1B La 58.05(16) . .
Se1 Cu1B La 148.0(10) 3 .
Se1 Cu1B La 56.88(16) 2 .
Cu1A Cu1B La 105.4(4) 4_554 .
La Cu1B La 113.2(3) 2 .
La Cu1B La 113.2(3) 3 .
Se3 Ga Se2 112.66(10) . 4_665
Se3 Ga Se2 112.66(10) . 5_565
Se2 Ga Se2 106.10(11) 4_665 5_565
Se3 Ga Se2 112.66(10) . 6
Se2 Ga Se2 106.10(11) 4_665 6
Se2 Ga Se2 106.10(11) 5_565 6
Cu1A Se1 Cu1B 13.8(4) . .
Cu1A Se1 La 78.56(6) . 3
Cu1B Se1 La 80.15(10) . 3
Cu1A Se1 La 77.53(6) . .
Cu1B Se1 La 79.15(10) . .
La Se1 La 153.92(7) 3 .
Cu1A Se1 La 107.1(3) . 5_554
Cu1B Se1 La 93.3(6) . 5_554
La Se1 La 98.95(6) 3 5_554
La Se1 La 97.90(6) . 5_554
Ga Se2 La 88.63(9) 4_664 6_655
Ga Se2 La 86.48(8) 4_664 5
La Se2 La 102.74(9) 6_655 5
Ga Se2 La 120.27(11) 4_664 3
La Se2 La 147.49(6) 6_655 3
La Se2 La 94.22(7) 5 3
Ga Se3 La 116.33(7) . .
Ga Se3 La 116.33(7) . 3_565
La Se3 La 101.82(8) . 3_565
Ga Se3 La 116.33(7) . 2_665
La Se3 La 101.82(8) . 2_665
La Se3 La 101.82(8) 3_565 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 3.015(3) 5_564
La Se1 3.018(4) 2
La Se1 3.067(4) .
La Se3 3.082(3) .
La Se2 3.109(3) 6_554
La Se1 3.142(4) 6
La Se2 3.281(3) 2
La Cu1A 3.441(4) .
La Cu1B 3.550(8) .
Cu1A Cu1B 0.588(18) .
Cu1A Se1 2.357(3) .
Cu1A Se1 2.357(3) 3
Cu1A Se1 2.357(3) 2
Cu1A Cu1B 2.608(18) 4
Cu1A La 3.441(4) 2
Cu1A La 3.441(4) 3
Cu1B Se1 2.456(8) .
Cu1B Se1 2.456(8) 3
Cu1B Se1 2.456(8) 2
Cu1B Cu1A 2.608(18) 4_554
Cu1B La 3.550(8) 2
Cu1B La 3.550(8) 3
Ga Se3 2.383(5) .
Ga Se2 2.424(3) 4_665
Ga Se2 2.424(3) 5_565
Ga Se2 2.424(3) 6
Se1 La 3.018(4) 3
Se1 La 3.142(4) 5_554
Se2 Ga 2.424(3) 4_664
Se2 La 3.015(3) 6_655
Se2 La 3.109(3) 5
Se2 La 3.281(3) 3
Se3 La 3.082(3) 3_565
Se3 La 3.082(3) 2_665
