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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/1/56/18/1561848.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_1561848
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     'Nd3 Cu Ga Se7'
_chemical_formula_sum            'Cu Ga Nd3 Se7'
_chemical_formula_weight         1118.70
_chemical_name_common            'neodymium copper gallium selenide (3/1/1/7)'
_chemical_name_systematic        'neodymium 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                   10.3426(9)
_cell_length_b                   10.3426(9)
_cell_length_c                   6.3869(6)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      3.92
_cell_volume                     591.67(9)
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8671
_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         33.091
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    38.417
_exptl_absorpt_correction_T_max  0.3755
_exptl_absorpt_correction_T_min  0.2027
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.266
_refine_ls_abs_structure_details
;
 Flack x determined using 583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0300
_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)+(0.0281P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1371
_reflns_number_total             1507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-229-150.cif
_cod_data_source_block           Nd3CuGaSe7
_cod_original_cell_volume        591.67(12)
_cod_database_code               1561848
_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   0.231
_shelx_estimated_absorpt_t_max   0.289
_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
Nd Nd 0.15329(7) 0.37433(7) 0.41682(14) 0.02184(16) Uani 1 1 d . . . . .
Cu1A Cu 0.0000 0.0000 0.0000(14) 0.0304(18) Uani 0.659(13) 3 d S T P . .
Cu1B Cu 0.0000 0.0000 0.107(3) 0.0304(18) Uani 0.341(13) 3 d S T P . .
Ga Ga 0.3333 0.6667 0.8334(4) 0.0161(4) Uani 1 3 d S T P . .
Se1 Se 0.25668(13) 0.14838(14) 0.46934(19) 0.0195(3) Uani 1 1 d . . . . .
Se2 Se 0.52193(13) 0.08856(13) 0.1834(2) 0.0171(2) Uani 1 1 d . . . . .
Se3 Se 0.3333 0.6667 0.2048(3) 0.0154(4) 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'
Nd Nd -0.1943 3.0179 '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 Nd Se3 79.28(4) 5_565 .
Se2 Nd Se1 94.14(4) 5_565 2
Se3 Nd Se1 145.89(4) . 2
Se2 Nd Se2 79.49(5) 5_565 6
Se3 Nd Se2 77.79(4) . 6
Se1 Nd Se2 134.35(4) 2 6
Se2 Nd Se1 138.09(5) 5_565 .
Se3 Nd Se1 123.46(3) . .
Se1 Nd Se1 83.44(5) 2 .
Se2 Nd Se1 73.14(3) 6 .
Se2 Nd Se1 140.55(4) 5_565 6_554
Se3 Nd Se1 82.63(5) . 6_554
Se1 Nd Se1 81.74(4) 2 6_554
Se2 Nd Se1 130.07(4) 6 6_554
Se1 Nd Se1 80.71(4) . 6_554
Se2 Nd Se2 71.25(2) 5_565 2
Se3 Nd Se2 75.34(3) . 2
Se1 Nd Se2 70.89(3) 2 2
Se2 Nd Se2 143.23(4) 6 2
Se1 Nd Se2 143.39(4) . 2
Se1 Nd Se2 70.36(4) 6_554 2
Se2 Nd Cu1A 122.95(13) 5_565 4
Se3 Nd Cu1A 157.74(14) . 4
Se1 Nd Cu1A 41.84(2) 2 4
Se2 Nd Cu1A 105.59(10) 6 4
Se1 Nd Cu1A 41.60(3) . 4
Se1 Nd Cu1A 78.56(15) 6_554 4
Se2 Nd Cu1A 108.83(7) 2 4
Se2 Nd Cu1B 114.0(2) 5_565 4
Se3 Nd Cu1B 165.59(14) . 4
Se1 Nd Cu1B 43.03(6) 2 4
Se2 Nd Cu1B 98.53(17) 6 4
Se1 Nd Cu1B 42.85(6) . 4
Se1 Nd Cu1B 89.5(3) 6_554 4
Se2 Nd Cu1B 113.32(10) 2 4
Cu1A Nd Cu1B 10.91(19) 4 4
Cu1B Cu1A Se1 94.8(2) . 5_554
Cu1B Cu1A Se1 94.8(2) . 4_554
Se1 Cu1A Se1 119.29(7) 5_554 4_554
Cu1B Cu1A Se1 94.8(2) . 6_554
Se1 Cu1A Se1 119.29(7) 5_554 6_554
Se1 Cu1A Se1 119.29(7) 4_554 6_554
Cu1B Cu1A Cu1B 180.0 . 4_554
Se1 Cu1A Cu1B 85.2(2) 5_554 4_554
Se1 Cu1A Cu1B 85.2(2) 4_554 4_554
Se1 Cu1A Cu1B 85.2(2) 6_554 4_554
Cu1B Cu1A Nd 98.96(15) . 6_554
Se1 Cu1A Nd 166.2(4) 5_554 6_554
Se1 Cu1A Nd 58.84(4) 4_554 6_554
Se1 Cu1A Nd 60.45(4) 6_554 6_554
Cu1B Cu1A Nd 81.04(15) 4_554 6_554
Cu1B Cu1A Nd 98.96(15) . 5_554
Se1 Cu1A Nd 60.45(4) 5_554 5_554
Se1 Cu1A Nd 166.2(4) 4_554 5_554
Se1 Cu1A Nd 58.85(4) 6_554 5_554
Cu1B Cu1A Nd 81.04(15) 4_554 5_554
Nd Cu1A Nd 117.62(8) 6_554 5_554
Cu1B Cu1A Nd 98.96(15) . 4_554
Se1 Cu1A Nd 58.84(4) 5_554 4_554
Se1 Cu1A Nd 60.46(4) 4_554 4_554
Se1 Cu1A Nd 166.2(4) 6_554 4_554
Cu1B Cu1A Nd 81.04(15) 4_554 4_554
Nd Cu1A Nd 117.62(8) 6_554 4_554
Nd Cu1A Nd 117.62(8) 5_554 4_554
Cu1A Cu1B Se1 69.1(4) . 5_554
Cu1A Cu1B Se1 69.1(4) . 4_554
Se1 Cu1B Se1 108.0(4) 5_554 4_554
Cu1A Cu1B Se1 69.1(4) . 6_554
Se1 Cu1B Se1 108.0(4) 5_554 6_554
Se1 Cu1B Se1 108.0(4) 4_554 6_554
Cu1A Cu1B Cu1A 180.0 . 4
Se1 Cu1B Cu1A 110.9(4) 5_554 4
Se1 Cu1B Cu1A 110.9(4) 4_554 4
Se1 Cu1B Cu1A 110.9(4) 6_554 4
Cu1A Cu1B Nd 70.1(3) . 6_554
Se1 Cu1B Nd 139.2(6) 5_554 6_554
Se1 Cu1B Nd 55.15(12) 4_554 6_554
Se1 Cu1B Nd 56.65(13) 6_554 6_554
Cu1A Cu1B Nd 109.9(3) 4 6_554
Cu1A Cu1B Nd 70.1(3) . 5_554
Se1 Cu1B Nd 56.65(13) 5_554 5_554
Se1 Cu1B Nd 139.2(6) 4_554 5_554
Se1 Cu1B Nd 55.16(12) 6_554 5_554
Cu1A Cu1B Nd 109.9(3) 4 5_554
Nd Cu1B Nd 109.1(3) 6_554 5_554
Cu1A Cu1B Nd 70.1(3) . 4_554
Se1 Cu1B Nd 55.16(12) 5_554 4_554
Se1 Cu1B Nd 56.65(13) 4_554 4_554
Se1 Cu1B Nd 139.2(6) 6_554 4_554
Cu1A Cu1B Nd 109.9(3) 4 4_554
Nd Cu1B Nd 109.1(3) 6_554 4_554
Nd Cu1B Nd 109.1(3) 5_554 4_554
Se3 Ga Se2 113.50(6) 1_556 5_565
Se3 Ga Se2 113.50(6) 1_556 4_665
Se2 Ga Se2 105.16(7) 5_565 4_665
Se3 Ga Se2 113.49(6) 1_556 6
Se2 Ga Se2 105.16(7) 5_565 6
Se2 Ga Se2 105.16(7) 4_665 6
Cu1A Se1 Cu1B 16.1(3) 4 4
Cu1A Se1 Nd 79.31(5) 4 3
Cu1B Se1 Nd 81.81(8) 4 3
Cu1A Se1 Nd 77.95(5) 4 .
Cu1B Se1 Nd 80.50(8) 4 .
Nd Se1 Nd 152.76(5) 3 .
Cu1A Se1 Nd 105.5(2) 4 5
Cu1B Se1 Nd 89.5(4) 4 5
Nd Se1 Nd 100.91(4) 3 5
Nd Se1 Nd 99.47(4) . 5
Ga Se2 Nd 88.57(5) 4_664 6_654
Ga Se2 Nd 86.39(5) 4_664 5_554
Nd Se2 Nd 100.04(5) 6_654 5_554
Ga Se2 Nd 118.96(6) 4_664 3
Nd Se2 Nd 149.06(4) 6_654 3
Nd Se2 Nd 95.83(4) 5_554 3
Ga Se3 Nd 117.14(4) 1_554 2_665
Ga Se3 Nd 117.14(4) 1_554 .
Nd Se3 Nd 100.83(5) 2_665 .
Ga Se3 Nd 117.14(4) 1_554 3_565
Nd Se3 Nd 100.83(5) 2_665 3_565
Nd Se3 Nd 100.83(5) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd Se2 2.9383(14) 5_565
Nd Se3 2.9686(12) .
Nd Se1 2.9720(13) 2
Nd Se2 3.0328(14) 6
Nd Se1 3.0358(14) .
Nd Se1 3.0494(15) 6_554
Nd Se2 3.2219(14) 2
Nd Cu1A 3.4127(16) 4
Nd Cu1B 3.584(6) 4
Cu1A Cu1B 0.687(12) .
Cu1A Se1 2.3166(14) 5_554
Cu1A Se1 2.3167(14) 4_554
Cu1A Se1 2.3167(14) 6_554
Cu1A Cu1B 2.507(12) 4_554
Cu1A Nd 3.4126(16) 6_554
Cu1A Nd 3.4127(16) 5_554
Cu1A Nd 3.4127(16) 4_554
Cu1B Se1 2.471(6) 5_554
Cu1B Se1 2.471(6) 4_554
Cu1B Se1 2.471(6) 6_554
Cu1B Cu1A 2.507(12) 4
Cu1B Nd 3.584(6) 6_554
Cu1B Nd 3.584(6) 5_554
Cu1B Nd 3.584(6) 4_554
Ga Se3 2.372(3) 1_556
Ga Se2 2.4038(15) 5_565
Ga Se2 2.4038(15) 4_665
Ga Se2 2.4038(15) 6
Se1 Cu1A 2.3167(15) 4
Se1 Cu1B 2.471(6) 4
Se1 Nd 2.9719(13) 3
Se1 Nd 3.0494(15) 5
Se2 Ga 2.4039(15) 4_664
Se2 Nd 2.9383(14) 6_654
Se2 Nd 3.0328(14) 5_554
Se2 Nd 3.2218(14) 3
Se3 Ga 2.372(3) 1_554
Se3 Nd 2.9686(12) 2_665
Se3 Nd 2.9687(12) 3_565
