#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/07/7220742.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_7220742
loop_
_publ_author_name
'Zhang, Hui'
'Xu, Xuguang'
'Li, Wei'
'Mu, Gang'
'Huang, Fu Qiang'
'Xie, Xiaoming'
_publ_section_title
;
 Type-I Clathrates of K7.69(2)Cu2.94(6)Ge43.06(6) and
 Rb8Ag2.79(4)Ge43.21(4)
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09382A
_journal_year                    2015
_chemical_formula_moiety         'Cu2.94 Ge43.06, 0.237(K24), 2(K)'
_chemical_formula_sum            'Cu2.94 Ge43.06 K7.69'
_chemical_formula_weight         3614.02
_chemical_name_systematic        'Potassium Copper Germanium'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_block_doi                 10.5517/cc1j122q
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.70783(3)
_cell_length_b                   10.70783(3)
_cell_length_c                   10.70783(3)
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      1.5
_cell_volume                     1227.734(6)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_measurement_device       'Huber Image Plate Camera G670'
_diffrn_measurement_method       '2θ scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength_wt  1.0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            130
_diffrn_reflns_theta_max         50.4
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    35.921
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.888
_exptl_crystal_description       block
_exptl_crystal_F_000             1609.3
_exptl_crystal_preparation       'thermoelectric properties'
_pd_char_colour                  grey
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0578
_pd_proc_ls_prof_wR_expected     0.0237
_pd_proc_ls_prof_wR_factor       0.0933
_pd_spec_mounting                film
_pd_spec_size_axial              0.025
_pd_spec_size_equat              0.025
_pd_spec_size_thick              0.025
_refine_ls_goodness_of_fit_all   1.135(3)
_refine_ls_matrix_type           fullcycle
_refine_ls_number_reflns         130
_refine_ls_R_factor_all          0.0933
_refine_ls_R_Fsqd_factor         0.0334
_refine_ls_R_I_factor            0.0578
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c5ra09382a1.cif
_cod_data_source_block           K7.69Cu2.94Ge43.06
_cod_original_cell_volume        1227.735(10)
_cod_original_sg_symbol_Hall     ' -P 4n 2 3 '
_cod_original_formula_sum        'Cu2.94 Ge43.06 K7.69 '
_cod_database_code               7220742
loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' 1/2+y, 1/2+x, 1/2+z'
' 1/2+x, 1/2+z, 1/2+y'
' 1/2+z, 1/2+y, 1/2+x'
' 1/2+y, 1/2+x, 1/2-z'
' 1/2+x, 1/2+z, 1/2-y'
' 1/2+z, 1/2+y, 1/2-x'
' 1/2+y, 1/2-x, 1/2+z'
' 1/2+x, 1/2-z, 1/2+y'
' 1/2+z, 1/2-y, 1/2+x'
' 1/2+y, 1/2-x, 1/2-z'
' 1/2+x, 1/2-z, 1/2-y'
' 1/2+z, 1/2-y, 1/2-x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
' 1/2-y, 1/2-x, 1/2-z'
' 1/2-x, 1/2-z, 1/2-y'
' 1/2-z, 1/2-y, 1/2-x'
' 1/2-y, 1/2-x, 1/2+z'
' 1/2-x, 1/2-z, 1/2+y'
' 1/2-z, 1/2-y, 1/2+x'
' 1/2-y, 1/2+x, 1/2-z'
' 1/2-x, 1/2+z, 1/2-y'
' 1/2-z, 1/2+y, 1/2-x'
' 1/2-y, 1/2+x, 1/2+z'
' 1/2-x, 1/2+z, 1/2+y'
' 1/2-z, 1/2+y, 1/2+x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
K1 K 0 0 0 Biso 0.277(2) 2 1.0
K2 K 0.2598(6) 0.4723(4) 0 Biso 0.341(2) 24 0.237(1)
Ge1 GE 0.25 0 0.5 Biso 1.330(2) 6 0.51(1)
Cu1 CU 0.25 0 0.5 Biso 1.330(2) 6 0.49(1)
Ge2 GE 0.18308(4) 0.18308 0.18308 Biso 0.933(2) 16 1.0
Ge3 GE 0 0.31124(5) 0.11862(5) Biso 0.956(2) 24 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 7.69 .365 1.066 International_Tables_Vol_IV_Table_2.3.1
CU Cu 2.92 -2.019 .589 International_Tables_Vol_IV_Table_2.3.1
GE Ge 43.08 -1.163 .886 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_radiation_wavelength
1.5418
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
Ge3 Ge1 Ge3 110.32(2) 2_555 5_556 yes
Ge3 Ge1 Ge3 109.05(2) 2_555 39_555 yes
Ge3 Ge1 Ge3 109.05(2) 2_555 45_545 yes
Ge3 Ge1 Ge3 109.05(2) 5_556 39_555 yes
Ge3 Ge1 Ge3 109.05(2) 5_556 45_545 yes
Ge3 Ge1 Ge3 110.32(2) 39_555 45_545 yes
Ge2 Ge2 Ge3 107.24(3) 37_555 . yes
Ge2 Ge2 Ge3 107.24(3) 37_555 2_555 yes
Ge2 Ge2 Ge3 107.24(3) 37_555 3_555 yes
Ge3 Ge2 Ge3 111.61(3) . 2_555 yes
Ge3 Ge2 Ge3 111.61(3) . 3_555 yes
Ge3 Ge2 Ge3 111.61(3) 2_555 3_555 yes
Ge1 Ge3 Ge2 107.10(2) 3_555 . yes
Ge1 Ge3 Ge2 107.10(2) 3_555 7_555 yes
Ge1 Ge3 Ge3 124.84(3) 3_555 4_555 yes
Ge2 Ge3 Ge2 103.83(3) . 7_555 yes
Ge2 Ge3 Ge3 106.09(3) . 4_555 yes
Ge2 Ge3 Ge3 106.09(3) 7_555 4_555 yes
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
K1 Ge2 3.3955(5) . yes
K1 Ge3 3.5667(6) . yes
K2 Ge3 3.413(5) 20_554 yes
K2 Ge1 3.504(5) 2_555 yes
K2 Ge3 3.511(5) . yes
K2 Ge3 3.627(5) 14_554 yes
K2 Ge2 3.757(4) . yes
K2 Ge3 3.827(4) 3_555 yes
K2 Ge2 3.829(2) 37_555 yes
K2 Ge3 3.837(5) 25_565 yes
K2 Ge1 3.872(5) 3_555 yes
K2 Ge1 3.931(5) 13_554 yes
K2 Ge2 4.121(2) 43_555 yes
K2 Ge3 4.165(1) 37_555 yes
K2 Ge2 4.258(4) 31_565 yes
K2 Ge3 4.414(4) 33_565 yes
Ge1 Ge3 2.4625(6) 2_555 yes
Ge2 Ge2 2.4822(7) 37_555 yes
Ge2 Ge3 2.4906(6) . yes
Ge3 Ge3 2.5404(8) 4_555 yes
