#------------------------------------------------------------------------------
#$Date: 2020-07-09 06:17:15 +0300 (Thu, 09 Jul 2020) $
#$Revision: 254122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003614.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_4003614
loop_
_publ_author_name
'Creason, Tielyr D.'
'McWhorter, Timothy M.'
'Bell, Zane'
'Du, Mao-Hua'
'Saparov, Bayrammurad'
_publ_section_title
;
 K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with
 Near-Unity Photoluminescence Quantum Yield
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02098
_journal_year                    2020
_chemical_formula_moiety         'Br3 Cu K2'
_chemical_formula_sum            'Br3 Cu K2'
_chemical_formula_weight         381.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5112(10)
_cell_length_b                   4.2939(3)
_cell_length_c                   13.1645(10)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.80
_cell_measurement_theta_min      3.09
_cell_volume                     707.22(9)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CMOS?'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11844
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.799
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    21.085
_exptl_absorpt_correction_T_max  0.6489
_exptl_absorpt_correction_T_min  0.3849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.583
_exptl_crystal_description       Needle
_exptl_crystal_F_000             688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0316
_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)+(0.0300P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1305
_reflns_number_total             1579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c02098_si_001.cif
_cod_data_source_block           20040
_cod_database_code               4003614
_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   0.156
_shelx_estimated_absorpt_t_max   0.407
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
Br1 Br 0.36891(4) 0.750000 0.55239(4) 0.01229(12) Uani 1 2 d S T P . .
Br2 Br 0.05805(4) 0.750000 0.63876(4) 0.01260(12) Uani 1 2 d S T P . .
Br3 Br 0.27719(4) 1.250000 0.79305(4) 0.01170(11) Uani 1 2 d S T P . .
Cu1 Cu 0.24555(5) 0.750000 0.69721(5) 0.01465(14) Uani 1 2 d S T P . .
K1 K 0.17576(9) 0.250000 0.48432(8) 0.0140(2) Uani 1 2 d S T P . .
K2 K 0.51318(9) 0.250000 0.67681(8) 0.0138(2) Uani 1 2 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
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
Cu1 Br1 K2 87.58(3) . 1_565 ?
Cu1 Br1 K2 87.58(3) . . ?
K2 Br1 K2 82.75(3) 1_565 . ?
Cu1 Br1 K1 75.78(2) . 1_565 ?
K2 Br1 K1 96.43(2) 1_565 1_565 ?
K2 Br1 K1 163.36(3) . 1_565 ?
Cu1 Br1 K1 75.78(2) . . ?
K2 Br1 K1 163.36(3) 1_565 . ?
K2 Br1 K1 96.43(2) . . ?
K1 Br1 K1 79.59(3) 1_565 . ?
Cu1 Br1 K2 167.06(3) . 5_666 ?
K2 Br1 K2 102.06(2) 1_565 5_666 ?
K2 Br1 K2 102.06(2) . 5_666 ?
K1 Br1 K2 94.38(3) 1_565 5_666 ?
K1 Br1 K2 94.38(3) . 5_666 ?
Cu1 Br2 K2 86.11(2) . 6_567 ?
Cu1 Br2 K2 86.11(2) . 6_557 ?
K2 Br2 K2 81.49(3) 6_567 6_557 ?
Cu1 Br2 K1 76.60(3) . . ?
K2 Br2 K1 162.67(3) 6_567 . ?
K2 Br2 K1 96.095(19) 6_557 . ?
Cu1 Br2 K1 76.60(3) . 1_565 ?
K2 Br2 K1 96.096(19) 6_567 1_565 ?
K2 Br2 K1 162.67(3) 6_557 1_565 ?
K1 Br2 K1 81.07(3) . 1_565 ?
Cu1 Br2 K1 169.18(3) . 5_566 ?
K2 Br2 K1 102.02(3) 6_567 5_566 ?
K2 Br2 K1 102.02(3) 6_557 5_566 ?
K1 Br2 K1 95.27(3) . 5_566 ?
K1 Br2 K1 95.27(3) 1_565 5_566 ?
Cu1 Br3 Cu1 116.74(3) 1_565 . ?
Cu1 Br3 K2 84.79(2) 1_565 1_565 ?
Cu1 Br3 K2 84.79(2) . 1_565 ?
Cu1 Br3 K2 84.48(2) 1_565 6_567 ?
Cu1 Br3 K2 84.48(2) . 6_567 ?
K2 Br3 K2 159.45(2) 1_565 6_567 ?
Cu1 Br3 K1 81.862(18) 1_565 2_575 ?
Cu1 Br3 K1 161.13(2) . 2_575 ?
K2 Br3 K1 100.91(3) 1_565 2_575 ?
K2 Br3 K1 94.85(3) 6_567 2_575 ?
Cu1 Br3 K1 161.13(2) 1_565 2_565 ?
Cu1 Br3 K1 81.863(18) . 2_565 ?
K2 Br3 K1 100.91(3) 1_565 2_565 ?
K2 Br3 K1 94.85(3) 6_567 2_565 ?
K1 Br3 K1 79.40(3) 2_575 2_565 ?
Br1 Cu1 Br2 110.83(3) . . ?
Br1 Cu1 Br3 106.86(2) . 1_545 ?
Br2 Cu1 Br3 107.77(2) . 1_545 ?
Br1 Cu1 Br3 106.86(2) . . ?
Br2 Cu1 Br3 107.77(2) . . ?
Br3 Cu1 Br3 116.74(3) 1_545 . ?
Br1 Cu1 K1 63.39(2) . . ?
Br2 Cu1 K1 62.08(2) . . ?
Br3 Cu1 K1 85.448(16) 1_545 . ?
Br3 Cu1 K1 157.81(2) . . ?
Br1 Cu1 K1 63.39(2) . 1_565 ?
Br2 Cu1 K1 62.08(2) . 1_565 ?
Br3 Cu1 K1 157.81(2) 1_545 1_565 ?
Br3 Cu1 K1 85.448(16) . 1_565 ?
K1 Cu1 K1 72.36(2) . 1_565 ?
Br1 Cu1 K1 126.41(3) . 2_565 ?
Br2 Cu1 K1 122.76(3) . 2_565 ?
Br3 Cu1 K1 58.414(16) 1_545 2_565 ?
Br3 Cu1 K1 58.413(16) . 2_565 ?
K1 Cu1 K1 143.732(12) . 2_565 ?
K1 Cu1 K1 143.732(12) 1_565 2_565 ?
Br1 Cu1 K2 141.646(18) . 6_557 ?
Br2 Cu1 K2 55.62(2) . 6_557 ?
Br3 Cu1 K2 56.39(2) 1_545 6_557 ?
Br3 Cu1 K2 111.46(3) . 6_557 ?
K1 Cu1 K2 80.05(2) . 6_557 ?
K1 Cu1 K2 117.69(3) 1_565 6_557 ?
K1 Cu1 K2 77.33(2) 2_565 6_557 ?
Br1 Cu1 K2 141.646(18) . 6_567 ?
Br2 Cu1 K2 55.62(2) . 6_567 ?
Br3 Cu1 K2 111.46(3) 1_545 6_567 ?
Br3 Cu1 K2 56.39(2) . 6_567 ?
K1 Cu1 K2 117.69(3) . 6_567 ?
K1 Cu1 K2 80.05(2) 1_565 6_567 ?
K1 Cu1 K2 77.33(2) 2_565 6_567 ?
K2 Cu1 K2 65.36(2) 6_557 6_567 ?
Br1 Cu1 K2 54.49(2) . 1_565 ?
Br2 Cu1 K2 140.993(19) . 1_565 ?
Br3 Cu1 K2 111.12(3) 1_545 1_565 ?
Br3 Cu1 K2 56.17(2) . 1_565 ?
K1 Cu1 K2 117.88(3) . 1_565 ?
K1 Cu1 K2 80.32(2) 1_565 1_565 ?
K1 Cu1 K2 81.57(2) 2_565 1_565 ?
K2 Cu1 K2 158.90(2) 6_557 1_565 ?
K2 Cu1 K2 110.572(9) 6_567 1_565 ?
Br1 Cu1 K2 54.49(2) . . ?
Br2 Cu1 K2 140.993(19) . . ?
Br3 Cu1 K2 56.170(19) 1_545 . ?
Br3 Cu1 K2 111.12(3) . . ?
K1 Cu1 K2 80.32(2) . . ?
K1 Cu1 K2 117.88(3) 1_565 . ?
K1 Cu1 K2 81.57(2) 2_565 . ?
K2 Cu1 K2 110.573(9) 6_557 . ?
K2 Cu1 K2 158.90(2) 6_567 . ?
K2 Cu1 K2 65.17(2) 1_565 . ?
Br2 K1 Br2 81.07(3) . 1_545 ?
Br2 K1 Br2 84.73(3) . 5_566 ?
Br2 K1 Br2 84.73(3) 1_545 5_566 ?
Br2 K1 Br1 74.974(17) . . ?
Br2 K1 Br1 124.94(4) 1_545 . ?
Br2 K1 Br1 139.432(15) 5_566 . ?
Br2 K1 Br1 124.94(4) . 1_545 ?
Br2 K1 Br1 74.974(17) 1_545 1_545 ?
Br2 K1 Br1 139.432(15) 5_566 1_545 ?
Br1 K1 Br1 79.59(3) . 1_545 ?
Br2 K1 Br3 162.62(4) . 2_564 ?
Br2 K1 Br3 97.124(11) 1_545 2_564 ?
Br2 K1 Br3 77.89(2) 5_566 2_564 ?
Br1 K1 Br3 118.87(4) . 2_564 ?
Br1 K1 Br3 70.436(17) 1_545 2_564 ?
Br2 K1 Br3 97.124(11) . 2_574 ?
Br2 K1 Br3 162.62(4) 1_545 2_574 ?
Br2 K1 Br3 77.89(2) 5_566 2_574 ?
Br1 K1 Br3 70.436(18) . 2_574 ?
Br1 K1 Br3 118.87(4) 1_545 2_574 ?
Br3 K1 Br3 79.40(3) 2_564 2_574 ?
Br2 K1 Cu1 41.327(17) . . ?
Br2 K1 Cu1 90.94(3) 1_545 . ?
Br2 K1 Cu1 125.69(3) 5_566 . ?
Br1 K1 Cu1 40.828(16) . . ?
Br1 K1 Cu1 89.94(3) 1_545 . ?
Br3 K1 Cu1 155.84(4) 2_564 . ?
Br3 K1 Cu1 99.102(14) 2_574 . ?
Br2 K1 Cu1 90.94(3) . 1_545 ?
Br2 K1 Cu1 41.326(17) 1_545 1_545 ?
Br2 K1 Cu1 125.69(3) 5_566 1_545 ?
Br1 K1 Cu1 89.94(3) . 1_545 ?
Br1 K1 Cu1 40.829(16) 1_545 1_545 ?
Br3 K1 Cu1 99.103(14) 2_564 1_545 ?
Br3 K1 Cu1 155.84(4) 2_574 1_545 ?
Cu1 K1 Cu1 72.36(2) . 1_545 ?
Br2 K1 Cu1 135.072(19) . 2_564 ?
Br2 K1 Cu1 135.072(19) 1_545 2_564 ?
Br2 K1 Cu1 75.62(3) 5_566 2_564 ?
Br1 K1 Cu1 94.41(3) . 2_564 ?
Br1 K1 Cu1 94.41(3) 1_545 2_564 ?
Br3 K1 Cu1 39.723(13) 2_564 2_564 ?
Br3 K1 Cu1 39.723(13) 2_574 2_564 ?
Cu1 K1 Cu1 133.25(2) . 2_564 ?
Cu1 K1 Cu1 133.25(2) 1_545 2_564 ?
Br2 K1 K1 49.464(14) . 1_565 ?
Br2 K1 K1 130.537(14) 1_545 1_565 ?
Br2 K1 K1 90.0 5_566 1_565 ?
Br1 K1 K1 50.204(14) . 1_565 ?
Br1 K1 K1 129.795(14) 1_545 1_565 ?
Br3 K1 K1 129.701(13) 2_564 1_565 ?
Br3 K1 K1 50.298(13) 2_574 1_565 ?
Cu1 K1 K1 53.819(12) . 1_565 ?
Cu1 K1 K1 126.181(12) 1_545 1_565 ?
Cu1 K1 K1 90.0 2_564 1_565 ?
Br2 K1 K1 130.537(14) . 1_545 ?
Br2 K1 K1 49.464(14) 1_545 1_545 ?
Br2 K1 K1 90.0 5_566 1_545 ?
Br1 K1 K1 129.795(14) . 1_545 ?
Br1 K1 K1 50.204(14) 1_545 1_545 ?
Br3 K1 K1 50.298(13) 2_564 1_545 ?
Br3 K1 K1 129.701(13) 2_574 1_545 ?
Cu1 K1 K1 126.181(12) . 1_545 ?
Cu1 K1 K1 53.819(12) 1_545 1_545 ?
Cu1 K1 K1 90.0 2_564 1_545 ?
K1 K1 K1 180.0 1_565 1_545 ?
Br1 K2 Br1 82.75(3) . 1_545 ?
Br1 K2 Br2 92.042(13) . 6_657 ?
Br1 K2 Br2 153.96(4) 1_545 6_657 ?
Br1 K2 Br2 153.96(4) . 6_647 ?
Br1 K2 Br2 92.042(13) 1_545 6_647 ?
Br2 K2 Br2 81.49(3) 6_657 6_647 ?
Br1 K2 Br3 74.85(2) . 1_545 ?
Br1 K2 Br3 74.85(2) 1_545 1_545 ?
Br2 K2 Br3 79.16(2) 6_657 1_545 ?
Br2 K2 Br3 79.16(2) 6_647 1_545 ?
Br1 K2 Br3 127.73(2) . 6_647 ?
Br1 K2 Br3 127.73(2) 1_545 6_647 ?
Br2 K2 Br3 75.08(2) 6_657 6_647 ?
Br2 K2 Br3 75.08(2) 6_647 6_647 ?
Br3 K2 Br3 145.75(4) 1_545 6_647 ?
Br1 K2 Br1 77.94(2) . 5_666 ?
Br1 K2 Br1 77.94(2) 1_545 5_666 ?
Br2 K2 Br1 126.03(3) 6_657 5_666 ?
Br2 K2 Br1 126.03(3) 6_647 5_666 ?
Br3 K2 Br1 143.45(4) 1_545 5_666 ?
Br3 K2 Br1 70.79(3) 6_647 5_666 ?
Br1 K2 Cu1 105.053(11) . 6_657 ?
Br1 K2 Cu1 166.78(3) 1_545 6_657 ?
Br2 K2 Cu1 38.274(16) 6_657 6_657 ?
Br2 K2 Cu1 85.40(3) 6_647 6_657 ?
Br3 K2 Cu1 117.21(3) 1_545 6_657 ?
Br3 K2 Cu1 39.137(13) 6_647 6_657 ?
Br1 K2 Cu1 93.07(3) 5_666 6_657 ?
Br1 K2 Cu1 166.78(3) . 6_647 ?
Br1 K2 Cu1 105.054(11) 1_545 6_647 ?
Br2 K2 Cu1 85.40(3) 6_657 6_647 ?
Br2 K2 Cu1 38.275(16) 6_647 6_647 ?
Br3 K2 Cu1 117.21(3) 1_545 6_647 ?
Br3 K2 Cu1 39.137(13) 6_647 6_647 ?
Br1 K2 Cu1 93.07(3) 5_666 6_647 ?
Cu1 K2 Cu1 65.36(2) 6_657 6_647 ?
Br1 K2 Cu1 37.932(16) . . ?
Br1 K2 Cu1 85.59(3) 1_545 . ?
Br2 K2 Cu1 75.056(19) 6_657 . ?
Br2 K2 Cu1 116.43(3) 6_647 . ?
Br3 K2 Cu1 39.041(14) 1_545 . ?
Br3 K2 Cu1 145.677(15) 6_647 . ?
Br1 K2 Cu1 115.43(3) 5_666 . ?
Cu1 K2 Cu1 107.170(12) 6_657 . ?
Cu1 K2 Cu1 151.25(3) 6_647 . ?
Br1 K2 Cu1 85.59(3) . 1_545 ?
Br1 K2 Cu1 37.932(16) 1_545 1_545 ?
Br2 K2 Cu1 116.43(3) 6_657 1_545 ?
Br2 K2 Cu1 75.056(19) 6_647 1_545 ?
Br3 K2 Cu1 39.040(13) 1_545 1_545 ?
Br3 K2 Cu1 145.677(15) 6_647 1_545 ?
Br1 K2 Cu1 115.43(3) 5_666 1_545 ?
Cu1 K2 Cu1 151.25(3) 6_657 1_545 ?
Cu1 K2 Cu1 107.170(12) 6_647 1_545 ?
Cu1 K2 Cu1 65.17(2) . 1_545 ?
Br1 K2 K2 48.625(14) . 1_565 ?
Br1 K2 K2 131.374(14) 1_545 1_565 ?
Br2 K2 K2 49.254(14) 6_657 1_565 ?
Br2 K2 K2 130.746(14) 6_647 1_565 ?
Br3 K2 K2 90.0 1_545 1_565 ?
Br3 K2 K2 90.0 6_647 1_565 ?
Br1 K2 K2 90.0 5_666 1_565 ?
Cu1 K2 K2 57.322(10) 6_657 1_565 ?
Cu1 K2 K2 122.679(10) 6_647 1_565 ?
Cu1 K2 K2 57.415(10) . 1_565 ?
Cu1 K2 K2 122.583(10) 1_545 1_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4529(8) . ?
Br1 K2 3.2481(9) 1_565 ?
Br1 K2 3.2481(9) . ?
Br1 K1 3.3544(10) 1_565 ?
Br1 K1 3.3544(10) . ?
Br1 K2 3.3588(12) 5_666 ?
Br2 Cu1 2.4688(9) . ?
Br2 K2 3.2893(9) 6_567 ?
Br2 K2 3.2893(9) 6_557 ?
Br2 K1 3.3033(9) . ?
Br2 K1 3.3034(9) 1_565 ?
Br2 K1 3.3440(13) 5_566 ?
Br3 Cu1 2.5215(4) 1_565 ?
Br3 Cu1 2.5215(4) . ?
Br3 K2 3.3253(12) 1_565 ?
Br3 K2 3.3270(12) 6_567 ?
Br3 K1 3.3609(9) 2_575 ?
Br3 K1 3.3609(9) 2_565 ?
Cu1 K1 3.6368(10) . ?
Cu1 K1 3.6368(10) 1_565 ?
Cu1 K1 3.9057(13) 2_565 ?
Cu1 K2 3.9764(11) 6_557 ?
Cu1 K2 3.9764(11) 6_567 ?
Cu1 K2 3.9866(11) 1_565 ?
Cu1 K2 3.9866(11) . ?
K1 K1 4.2939(3) 1_565 ?
K1 K1 4.2939(3) 1_545 ?
K2 K2 4.2939(3) 1_565 ?
