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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/1/56/18/1561846.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_1561846
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     'Ce3 Cu Ga Se7'
_chemical_formula_sum            'Ce3 Cu Ga Se7'
_chemical_formula_weight         1106.34
_chemical_name_common            'cerium copper gallium selenide (3/1/1/7)'
_chemical_name_systematic        'cerium 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                   10.6007(6)
_cell_length_b                   10.6007(6)
_cell_length_c                   6.3775(4)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.89
_cell_volume                     620.65(6)
_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 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  0.0504
_diffrn_reflns_av_unetI/netI     0.0311
_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            9058
_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         33.097
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    35.076
_exptl_absorpt_correction_T_max  0.4065
_exptl_absorpt_correction_T_min  0.2948
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.045
_refine_diff_density_max         3.254
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.318
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1575
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0304
_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)+(0.0264P)²+7.2482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1422
_reflns_number_total             1575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-229-150.cif
_cod_data_source_block           Ce3CuGaSe7
_cod_original_cell_volume        620.65(8)
_cod_database_code               1561846
_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   0.273
_shelx_estimated_absorpt_t_max   0.301
_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
Ce Ce 0.14772(7) 0.37063(6) 0.05670(14) 0.01968(16) Uani 1 1 d . . . . .
Cu1A Cu 0.0000 0.0000 0.0000(11) 0.0207(11) Uani 0.670(11) 3 d S T P . .
Cu1B Cu 0.0000 0.0000 -0.094(2) 0.0207(11) Uani 0.330(11) 3 d S T P . .
Ga Ga 0.3333 0.6667 0.6432(3) 0.0188(4) Uani 1 3 d S T P . .
Se1 Se 0.25397(11) 0.15057(11) 0.01952(18) 0.0160(2) Uani 1 1 d . . . . .
Se2 Se 0.52135(11) 0.09209(11) 0.28907(19) 0.0157(2) Uani 1 1 d . . . . .
Se3 Se 0.3333 0.6667 0.2708(3) 0.0136(3) 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'
Ce Ce -0.2486 2.6331 '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 Ce Se1 97.74(3) 5_564 2
Se2 Ce Se1 140.41(4) 5_564 .
Se1 Ce Se1 83.73(4) 2 .
Se2 Ce Se3 77.42(4) 5_564 .
Se1 Ce Se3 146.07(4) 2 .
Se1 Ce Se3 121.42(3) . .
Se2 Ce Se2 78.54(4) 5_564 6_554
Se1 Ce Se2 136.64(4) 2 6_554
Se1 Ce Se2 73.99(3) . 6_554
Se3 Ce Se2 75.99(3) . 6_554
Se2 Ce Se1 140.20(4) 5_564 6
Se1 Ce Se1 79.88(3) 2 6
Se1 Ce Se1 79.21(3) . 6
Se3 Ce Se1 82.98(4) . 6
Se2 Ce Se1 129.49(4) 6_554 6
Se2 Ce Se2 71.11(2) 5_564 2
Se1 Ce Se2 70.36(3) 2 2
Se1 Ce Se2 143.01(4) . 2
Se3 Ce Se2 76.41(3) . 2
Se2 Ce Se2 142.55(3) 6_554 2
Se1 Ce Se2 70.77(3) 6 2
Se2 Ce Cu1A 127.47(10) 5_564 .
Se1 Ce Cu1A 41.95(2) 2 .
Se1 Ce Cu1A 41.78(2) . .
Se3 Ce Cu1A 155.07(11) . .
Se2 Ce Cu1A 107.55(8) 6_554 .
Se1 Ce Cu1A 75.91(12) 6 .
Se2 Ce Cu1A 108.18(6) 2 .
Se2 Ce Cu1B 119.5(2) 5_564 .
Se1 Ce Cu1B 42.85(5) 2 .
Se1 Ce Cu1B 42.70(5) . .
Se3 Ce Cu1B 162.38(15) . .
Se2 Ce Cu1B 101.47(15) 6_554 .
Se1 Ce Cu1B 85.6(2) 6 .
Se2 Ce Cu1B 112.27(10) 2 .
Cu1A Ce Cu1B 9.68(16) . .
Cu1B Cu1A Se1 93.04(17) . 3
Cu1B Cu1A Se1 93.04(17) . 2
Se1 Cu1A Se1 119.72(3) 3 2
Cu1B Cu1A Se1 93.04(17) . .
Se1 Cu1A Se1 119.72(3) 3 .
Se1 Cu1A Se1 119.72(3) 2 .
Cu1B Cu1A Cu1B 180.0 . 4
Se1 Cu1A Cu1B 86.96(17) 3 4
Se1 Cu1A Cu1B 86.96(17) 2 4
Se1 Cu1A Cu1B 86.96(17) . 4
Cu1B Cu1A Ce 96.02(12) . 2
Se1 Cu1A Ce 59.31(3) 3 2
Se1 Cu1A Ce 60.42(3) 2 2
Se1 Cu1A Ce 170.9(3) . 2
Cu1B Cu1A Ce 83.98(12) 4 2
Cu1B Cu1A Ce 96.02(12) . 3
Se1 Cu1A Ce 60.42(3) 3 3
Se1 Cu1A Ce 170.9(3) 2 3
Se1 Cu1A Ce 59.31(3) . 3
Cu1B Cu1A Ce 83.98(12) 4 3
Ce Cu1A Ce 118.91(4) 2 3
Cu1B Cu1A Ce 96.03(12) . .
Se1 Cu1A Ce 170.9(3) 3 .
Se1 Cu1A Ce 59.31(3) 2 .
Se1 Cu1A Ce 60.42(3) . .
Cu1B Cu1A Ce 83.97(12) 4 .
Ce Cu1A Ce 118.91(4) 2 .
Ce Cu1A Ce 118.91(4) 3 .
Cu1A Cu1B Se1 72.8(3) . 3
Cu1A Cu1B Se1 72.8(3) . 2
Se1 Cu1B Se1 111.6(3) 3 2
Cu1A Cu1B Se1 72.8(3) . .
Se1 Cu1B Se1 111.6(3) 3 .
Se1 Cu1B Se1 111.6(3) 2 .
Cu1A Cu1B Cu1A 180.0 . 4_554
Se1 Cu1B Cu1A 107.2(3) 3 4_554
Se1 Cu1B Cu1A 107.2(3) 2 4_554
Se1 Cu1B Cu1A 107.2(3) . 4_554
Cu1A Cu1B Ce 74.3(2) . 2
Se1 Cu1B Ce 56.80(9) 3 2
Se1 Cu1B Ce 57.86(9) 2 2
Se1 Cu1B Ce 147.1(6) . 2
Cu1A Cu1B Ce 105.7(2) 4_554 2
Cu1A Cu1B Ce 74.3(2) . 3
Se1 Cu1B Ce 57.86(9) 3 3
Se1 Cu1B Ce 147.1(6) 2 3
Se1 Cu1B Ce 56.80(9) . 3
Cu1A Cu1B Ce 105.7(2) 4_554 3
Ce Cu1B Ce 113.0(2) 2 3
Cu1A Cu1B Ce 74.3(2) . .
Se1 Cu1B Ce 147.1(6) 3 .
Se1 Cu1B Ce 56.80(9) 2 .
Se1 Cu1B Ce 57.86(9) . .
Cu1A Cu1B Ce 105.7(2) 4_554 .
Ce Cu1B Ce 113.0(2) 2 .
Ce Cu1B Ce 113.0(2) 3 .
Se3 Ga Se2 112.64(6) . 4_665
Se3 Ga Se2 112.64(6) . 5_565
Se2 Ga Se2 106.12(6) 4_665 5_565
Se3 Ga Se2 112.64(6) . 6
Se2 Ga Se2 106.12(6) 4_665 6
Se2 Ga Se2 106.12(6) 5_565 6
Cu1A Se1 Cu1B 14.2(2) . .
Cu1A Se1 Ce 78.74(3) . 3
Cu1B Se1 Ce 80.35(5) . 3
Cu1A Se1 Ce 77.80(3) . .
Cu1B Se1 Ce 79.45(6) . .
Ce Se1 Ce 154.37(4) 3 .
Cu1A Se1 Ce 107.07(18) . 5_554
Cu1B Se1 Ce 92.9(3) . 5_554
Ce Se1 Ce 98.79(4) 3 5_554
Ce Se1 Ce 97.84(3) . 5_554
Ga Se2 Ce 88.61(5) 4_664 6_655
Ga Se2 Ce 86.38(4) 4_664 5
Ce Se2 Ce 102.47(4) 6_655 5
Ga Se2 Ce 120.46(6) 4_664 3
Ce Se2 Ce 147.22(4) 6_655 3
Ce Se2 Ce 94.75(3) 5 3
Ga Se3 Ce 116.43(3) . .
Ga Se3 Ce 116.43(3) . 3_565
Ce Se3 Ce 101.71(4) . 3_565
Ga Se3 Ce 116.43(3) . 2_665
Ce Se3 Ce 101.70(4) . 2_665
Ce Se3 Ce 101.71(4) 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
Ce Se2 3.0020(13) 5_564
Ce Se1 3.0204(12) 2
Ce Se1 3.0649(12) .
Ce Se3 3.0674(11) .
Ce Se2 3.0992(13) 6_554
Ce Se1 3.1434(14) 6
Ce Se2 3.2596(12) 2
Ce Cu1A 3.4448(10) .
Ce Cu1B 3.559(4) .
Cu1A Cu1B 0.601(11) .
Cu1A Se1 2.3482(11) 3
Cu1A Se1 2.3482(11) 2
Cu1A Se1 2.3482(11) .
Cu1A Cu1B 2.587(11) 4
Cu1A Ce 3.4448(10) 2
Cu1A Ce 3.4448(10) 3
Cu1B Se1 2.455(5) 3
Cu1B Se1 2.455(5) 2
Cu1B Se1 2.455(5) .
Cu1B Cu1A 2.587(11) 4_554
Cu1B Ce 3.559(4) 2
Cu1B Ce 3.559(4) 3
Ga Se3 2.375(3) .
Ga Se2 2.4164(14) 4_665
Ga Se2 2.4164(14) 5_565
Ga Se2 2.4164(14) 6
Se1 Ce 3.0203(12) 3
Se1 Ce 3.1435(14) 5_554
Se2 Ga 2.4165(14) 4_664
Se2 Ce 3.0020(13) 6_655
Se2 Ce 3.0992(13) 5
Se2 Ce 3.2596(12) 3
Se3 Ce 3.0674(11) 3_565
Se3 Ce 3.0674(11) 2_665
