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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/1/56/18/1561847.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_1561847
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     'Pr3 Cu Ga Se7'
_chemical_formula_sum            'Cu Ga Pr3 Se7'
_chemical_formula_weight         1108.71
_chemical_name_common
'praseodymium copper gallium selenide (3/1/1/7)'
_chemical_name_systematic
'praseodymium 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                   10.4181(8)
_cell_length_b                   10.4181(8)
_cell_length_c                   6.3743(5)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      3.91
_cell_volume                     599.16(8)
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0314
_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       -15
_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            8787
_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         33.098
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    37.136
_exptl_absorpt_correction_T_max  0.3755
_exptl_absorpt_correction_T_min  0.1624
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Flack x determined using 658 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       0.0025(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   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_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)+(0.0304P)²+4.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1474
_reflns_number_total             1526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-229-150.cif
_cod_data_source_block           Pr3CuGaSe7
_cod_original_cell_volume        599.16(10)
_cod_database_code               1561847
_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   0.187
_shelx_estimated_absorpt_t_max   0.298
_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
Pr Pr 0.15099(8) 0.37306(7) 0.07258(14) 0.01943(16) Uani 1 1 d . . . . .
Cu1A Cu 0.0000 0.0000 0.0000(12) 0.0225(12) Uani 0.647(12) 3 d S T P . .
Cu1B Cu 0.0000 0.0000 -0.101(2) 0.0225(12) Uani 0.353(12) 3 d S T P . .
Ga Ga 0.3333 0.6667 0.6575(4) 0.0152(4) Uani 1 3 d S T P . .
Se1 Se 0.25625(14) 0.14969(15) 0.0259(2) 0.0172(3) Uani 1 1 d . . . . .
Se2 Se 0.52113(13) 0.08947(13) 0.3063(2) 0.0150(2) Uani 1 1 d . . . . .
Se3 Se 0.3333 0.6667 0.2851(3) 0.0136(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'
Pr Pr -0.2180 2.8214 '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 Pr Se1 95.46(4) 5_564 2
Se2 Pr Se3 78.58(4) 5_564 .
Se1 Pr Se3 145.98(4) 2 .
Se2 Pr Se1 139.07(5) 5_564 .
Se1 Pr Se1 83.73(5) 2 .
Se3 Pr Se1 122.52(4) . .
Se2 Pr Se2 79.35(5) 5_564 6_554
Se1 Pr Se2 135.22(5) 2 6_554
Se3 Pr Se2 77.12(4) . 6_554
Se1 Pr Se2 73.23(4) . 6_554
Se2 Pr Se1 140.31(4) 5_564 6
Se1 Pr Se1 81.11(4) 2 6
Se3 Pr Se1 82.68(5) . 6
Se1 Pr Se1 80.21(4) . 6
Se2 Pr Se1 129.71(4) 6_554 6
Se2 Pr Se2 71.25(2) 5_564 2
Se1 Pr Se2 70.66(4) 2 2
Se3 Pr Se2 75.76(3) . 2
Se1 Pr Se2 143.24(4) . 2
Se2 Pr Se2 143.18(4) 6_554 2
Se1 Pr Se2 70.35(4) 6 2
Se2 Pr Cu1A 124.76(11) 5_564 .
Se1 Pr Cu1A 41.98(3) 2 .
Se3 Pr Cu1A 156.63(12) . .
Se1 Pr Cu1A 41.75(3) . .
Se2 Pr Cu1A 106.24(9) 6_554 .
Se1 Pr Cu1A 77.58(13) 6 .
Se2 Pr Cu1A 108.57(6) 2 .
Se2 Pr Cu1B 116.35(19) 5_564 .
Se1 Pr Cu1B 43.00(5) 2 .
Se3 Pr Cu1B 164.19(14) . .
Se1 Pr Cu1B 42.82(5) . .
Se2 Pr Cu1B 99.68(15) 6_554 .
Se1 Pr Cu1B 87.8(2) 6 .
Se2 Pr Cu1B 112.88(9) 2 .
Cu1A Pr Cu1B 10.27(17) . .
Cu1B Cu1A Se1 94.07(19) . .
Cu1B Cu1A Se1 94.07(19) . 3
Se1 Cu1A Se1 119.50(5) . 3
Cu1B Cu1A Se1 94.07(19) . 2
Se1 Cu1A Se1 119.50(5) . 2
Se1 Cu1A Se1 119.50(5) 3 2
Cu1B Cu1A Cu1B 180.0 . 4
Se1 Cu1A Cu1B 85.93(19) . 4
Se1 Cu1A Cu1B 85.93(19) 3 4
Se1 Cu1A Cu1B 85.93(19) 2 4
Cu1B Cu1A Pr 97.78(13) . 2
Se1 Cu1A Pr 168.1(3) . 2
Se1 Cu1A Pr 59.03(4) 3 2
Se1 Cu1A Pr 60.47(4) 2 2
Cu1B Cu1A Pr 82.22(13) 4 2
Cu1B Cu1A Pr 97.78(13) . 3
Se1 Cu1A Pr 59.03(4) . 3
Se1 Cu1A Pr 60.47(4) 3 3
Se1 Cu1A Pr 168.1(3) 2 3
Cu1B Cu1A Pr 82.22(13) 4 3
Pr Cu1A Pr 118.20(6) 2 3
Cu1B Cu1A Pr 97.78(13) . .
Se1 Cu1A Pr 60.47(4) . .
Se1 Cu1A Pr 168.1(3) 3 .
Se1 Cu1A Pr 59.03(4) 2 .
Cu1B Cu1A Pr 82.22(13) 4 .
Pr Cu1A Pr 118.20(6) 2 .
Pr Cu1A Pr 118.20(6) 3 .
Cu1A Cu1B Se1 70.9(3) . .
Cu1A Cu1B Se1 70.9(3) . 3
Se1 Cu1B Se1 109.8(3) . 3
Cu1A Cu1B Se1 70.9(3) . 2
Se1 Cu1B Se1 109.8(3) . 2
Se1 Cu1B Se1 109.8(3) 3 2
Cu1A Cu1B Cu1A 180.0 . 4_554
Se1 Cu1B Cu1A 109.1(3) . 4_554
Se1 Cu1B Cu1A 109.1(3) 3 4_554
Se1 Cu1B Cu1A 109.1(3) 2 4_554
Cu1A Cu1B Pr 72.0(2) . 2
Se1 Cu1B Pr 142.8(6) . 2
Se1 Cu1B Pr 55.91(10) 3 2
Se1 Cu1B Pr 57.26(11) 2 2
Cu1A Cu1B Pr 108.0(2) 4_554 2
Cu1A Cu1B Pr 72.0(2) . 3
Se1 Cu1B Pr 55.91(10) . 3
Se1 Cu1B Pr 57.26(11) 3 3
Se1 Cu1B Pr 142.8(6) 2 3
Cu1A Cu1B Pr 108.0(2) 4_554 3
Pr Cu1B Pr 110.9(2) 2 3
Cu1A Cu1B Pr 72.0(2) . .
Se1 Cu1B Pr 57.26(11) . .
Se1 Cu1B Pr 142.8(6) 3 .
Se1 Cu1B Pr 55.91(10) 2 .
Cu1A Cu1B Pr 108.0(2) 4_554 .
Pr Cu1B Pr 110.9(2) 2 .
Pr Cu1B Pr 110.9(2) 3 .
Se3 Ga Se2 113.20(6) . 4_665
Se3 Ga Se2 113.20(6) . 5_565
Se2 Ga Se2 105.50(7) 4_665 5_565
Se3 Ga Se2 113.20(6) . 6
Se2 Ga Se2 105.50(7) 4_665 6
Se2 Ga Se2 105.50(7) 5_565 6
Cu1A Se1 Cu1B 15.1(3) . .
Cu1A Se1 Pr 78.99(5) . 3
Cu1B Se1 Pr 81.09(7) . 3
Cu1A Se1 Pr 77.78(4) . .
Cu1B Se1 Pr 79.92(7) . .
Pr Se1 Pr 153.28(5) 3 .
Cu1A Se1 Pr 106.13(19) . 5_554
Cu1B Se1 Pr 91.1(3) . 5_554
Pr Se1 Pr 100.12(4) 3 5_554
Pr Se1 Pr 98.85(4) . 5_554
Ga Se2 Pr 88.47(5) 4_664 6_655
Ga Se2 Pr 86.31(5) 4_664 5
Pr Se2 Pr 100.97(5) 6_655 5
Ga Se2 Pr 119.44(6) 4_664 3
Pr Se2 Pr 148.44(4) 6_655 3
Pr Se2 Pr 95.62(4) 5 3
Ga Se3 Pr 116.86(4) . .
Ga Se3 Pr 116.86(4) . 3_565
Pr Se3 Pr 101.18(5) . 3_565
Ga Se3 Pr 116.86(4) . 2_665
Pr Se3 Pr 101.18(5) . 2_665
Pr Se3 Pr 101.18(5) 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
Pr Se2 2.9554(14) 5_564
Pr Se1 2.9854(14) 2
Pr Se3 2.9981(13) .
Pr Se1 3.0427(14) .
Pr Se2 3.0496(15) 6_554
Pr Se1 3.0793(16) 6
Pr Se2 3.2245(14) 2
Pr Cu1A 3.4176(13) .
Pr Cu1B 3.561(5) .
Cu1A Cu1B 0.641(11) .
Cu1A Se1 2.3287(14) .
Cu1A Se1 2.3287(14) 3
Cu1A Se1 2.3287(14) 2
Cu1A Cu1B 2.546(12) 4
Cu1A Pr 3.4176(13) 2
Cu1A Pr 3.4176(13) 3
Cu1B Se1 2.459(5) .
Cu1B Se1 2.459(5) 3
Cu1B Se1 2.459(5) 2
Cu1B Cu1A 2.546(12) 4_554
Cu1B Pr 3.561(5) 2
Cu1B Pr 3.561(5) 3
Ga Se3 2.374(3) .
Ga Se2 2.4086(16) 4_665
Ga Se2 2.4086(16) 5_565
Ga Se2 2.4086(16) 6
Se1 Pr 2.9854(14) 3
Se1 Pr 3.0793(16) 5_554
Se2 Ga 2.4086(16) 4_664
Se2 Pr 2.9554(14) 6_655
Se2 Pr 3.0496(15) 5
Se2 Pr 3.2245(14) 3
Se3 Pr 2.9982(13) 3_565
Se3 Pr 2.9982(13) 2_665
