#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104305
loop_
_publ_author_name
'Daszkiewicz, Marek'
'Gulay, Lubomir D.'
'Lychmanyuk, Olga S.'
_publ_section_title
;
 Ln₃M~1{-~δ}TX₇ -- quasi-isostructural compounds:
 stereochemistry and silver-ion motion in the Ln₃Ag~1{-~δ}GeS₇ (Ln
 = La--Nd, Sm, Gd--Er and Y; δ = 0.11--0.50) compounds
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              126
_journal_page_last               133
_journal_paper_doi               10.1107/S010876810900144X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Ag0.89 Ge Pr3 S7'
_chemical_formula_sum            'Ag0.89 Ge Pr3 S7'
_chemical_formula_weight         815.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.2290(14)
_cell_length_b                   10.2290(14)
_cell_length_c                   5.7760(11)
_cell_measurement_reflns_used    585
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.98
_cell_volume                     523.39(14)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.504
_exptl_absorpt_correction_T_max  0.272
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2007)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.727
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 265 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.0145(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+1.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                585
_reflns_number_total             602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5017.cif
_cod_data_source_block           pr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2104305
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr 0.87391(5) 0.64129(5) 0.23910(18) 0.01118(19) Uani d . 1 . .
Ag Ag1 0.0000 0.0000 0.1692(9) 0.027(4) Uani d SP 0.49(5) . .
Ag Ag2 0.0000 0.0000 1.094(18) 0.165(10) Uani d SP 0.41(5) . .
Ge Ge1 0.3333 0.6667 0.3227(3) 0.0104(4) Uani d S 1 . .
S S1 0.3333 0.6667 0.9467(7) 0.0131(10) Uani d S 1 . .
S S2 0.9060(2) 0.7345(3) 0.7230(5) 0.0152(5) Uani d . 1 . .
S S3 0.5856(3) 0.4788(3) 0.9755(4) 0.0123(5) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 Pr S2 3_664 6_654 105.95(7) ?
S3 Pr S2 3_664 5_564 140.58(8) ?
S2 Pr S2 6_654 5_564 90.90(9) ?
S3 Pr S2 3_664 . 137.04(7) ?
S2 Pr S2 6_654 . 80.27(7) ?
S2 Pr S2 5_564 . 80.07(7) ?
S3 Pr S3 3_664 1_554 74.12(10) ?
S2 Pr S3 6_654 1_554 142.26(8) ?
S2 Pr S3 5_564 1_554 71.10(7) ?
S2 Pr S3 . 1_554 126.16(7) ?
S3 Pr S1 3_664 4_664 70.35(7) ?
S2 Pr S1 6_654 4_664 148.00(7) ?
S2 Pr S1 5_564 4_664 112.28(5) ?
S2 Pr S1 . 4_664 82.33(9) ?
S3 Pr S1 1_554 4_664 68.85(7) ?
S3 Pr S3 3_664 6_654 73.06(5) ?
S2 Pr S3 6_654 6_654 68.47(7) ?
S2 Pr S3 5_564 6_654 145.87(8) ?
S2 Pr S3 . 6_654 70.11(7) ?
S3 Pr S3 1_554 6_654 140.86(7) ?
S1 Pr S3 4_664 6_654 80.42(6) ?
S3 Pr S2 3_664 1_554 72.42(7) ?
S2 Pr S2 6_654 1_554 77.34(7) ?
S2 Pr S2 5_564 1_554 77.16(7) ?
S2 Pr S2 . 1_554 147.58(9) ?
S3 Pr S2 1_554 1_554 66.61(6) ?
S1 Pr S2 4_664 1_554 127.77(9) ?
S3 Pr S2 6_654 1_554 121.21(7) ?
S3 Pr Ag1 3_664 1_665 134.41(10) ?
S2 Pr Ag1 6_654 1_665 45.65(5) ?
S2 Pr Ag1 5_564 1_665 45.59(5) ?
S2 Pr Ag1 . 1_665 80.43(10) ?
S3 Pr Ag1 1_554 1_665 106.85(8) ?
S1 Pr Ag1 4_664 1_665 154.12(8) ?
S3 Pr Ag1 6_654 1_665 111.23(6) ?
S2 Pr Ag1 1_554 1_665 67.15(10) ?
S3 Pr Ag2 3_664 1_664 127.8(16) ?
S2 Pr Ag2 6_654 1_664 46.7(4) ?
S2 Pr Ag2 5_564 1_664 46.6(4) ?
S2 Pr Ag2 . 1_664 87.9(18) ?
S3 Pr Ag2 1_554 1_664 102.5(11) ?
S1 Pr Ag2 4_664 1_664 158.3(8) ?
S3 Pr Ag2 6_654 1_664 114.3(7) ?
S2 Pr Ag2 1_554 1_664 59.7(18) ?
Ag1 Pr Ag2 1_665 1_664 7.4(18) ?
S2 Ag1 S2 5_454 4_664 118.36(6) ?
S2 Ag1 S2 5_454 6_544 118.36(6) ?
S2 Ag1 S2 4_664 6_544 118.36(6) ?
S2 Ag1 Ag2 5_454 4_554 82.58(14) ?
S2 Ag1 Ag2 4_664 4_554 82.58(13) ?
S2 Ag1 Ag2 6_544 4_554 82.58(13) ?
S2 Ag1 Ag1 5_454 4 82.58(13) ?
S2 Ag1 Ag1 4_664 4 82.58(13) ?
S2 Ag1 Ag1 6_544 4 82.58(13) ?
Ag2 Ag1 Ag1 4_554 4 0.000(10) ?
S2 Ag1 Ag1 5_454 4_554 97.42(13) ?
S2 Ag1 Ag1 4_664 4_554 97.42(13) ?
S2 Ag1 Ag1 6_544 4_554 97.42(13) ?
Ag2 Ag1 Ag1 4_554 4_554 180.000(10) ?
Ag1 Ag1 Ag1 4 4_554 180.0000(10) ?
S2 Ag1 Pr 5_454 2_655 165.4(2) ?
S2 Ag1 Pr 4_664 2_655 59.32(5) ?
S2 Ag1 Pr 6_544 2_655 59.62(5) ?
Ag2 Ag1 Pr 4_554 2_655 82.87(10) ?
Ag1 Ag1 Pr 4 2_655 82.87(10) ?
Ag1 Ag1 Pr 4_554 2_655 97.13(10) ?
S2 Ag1 Pr 5_454 1_445 59.62(5) ?
S2 Ag1 Pr 4_664 1_445 165.4(2) ?
S2 Ag1 Pr 6_544 1_445 59.32(5) ?
Ag2 Ag1 Pr 4_554 1_445 82.87(10) ?
Ag1 Ag1 Pr 4 1_445 82.87(10) ?
Ag1 Ag1 Pr 4_554 1_445 97.13(10) ?
Pr Ag1 Pr 2_655 1_445 118.48(4) ?
S2 Ag1 Pr 5_454 3_565 59.32(5) ?
S2 Ag1 Pr 4_664 3_565 59.62(5) ?
S2 Ag1 Pr 6_544 3_565 165.4(2) ?
Ag2 Ag1 Pr 4_554 3_565 82.87(10) ?
Ag1 Ag1 Pr 4 3_565 82.87(10) ?
Ag1 Ag1 Pr 4_554 3_565 97.13(10) ?
Pr Ag1 Pr 2_655 3_565 118.48(4) ?
Pr Ag1 Pr 1_445 3_565 118.48(4) ?
S2 Ag1 Ag2 5_454 4_553 97.42(13) ?
S2 Ag1 Ag2 4_664 4_553 97.42(14) ?
S2 Ag1 Ag2 6_544 4_553 97.42(13) ?
Ag2 Ag1 Ag2 4_554 4_553 180.000(15) ?
Ag1 Ag1 Ag2 4 4_553 180.000(5) ?
Ag1 Ag1 Ag2 4_554 4_553 0.0 ?
Pr Ag1 Ag2 2_655 4_553 97.13(10) ?
Pr Ag1 Ag2 1_445 4_553 97.13(10) ?
Pr Ag1 Ag2 3_565 4_553 97.13(10) ?
Ag1 Ag2 S2 4 4_665 107(2) ?
Ag1 Ag2 S2 4 5_455 107(2) ?
S2 Ag2 S2 4_665 5_455 112(2) ?
Ag1 Ag2 S2 4 6_545 107(2) ?
S2 Ag2 S2 4_665 6_545 112(2) ?
S2 Ag2 S2 5_455 6_545 112(2) ?
Ag1 Ag2 Ag2 4 4 180.00(3) ?
S2 Ag2 Ag2 4_665 4 73(2) ?
S2 Ag2 Ag2 5_455 4 73(2) ?
S2 Ag2 Ag2 6_545 4 73(2) ?
Ag1 Ag2 Ag2 4 4_554 0.000(3) ?
S2 Ag2 Ag2 4_665 4_554 107(2) ?
S2 Ag2 Ag2 5_455 4_554 107(2) ?
S2 Ag2 Ag2 6_545 4_554 107(2) ?
Ag2 Ag2 Ag2 4 4_554 180.00(5) ?
Ag1 Ag2 Ag1 4 4_556 180.000(2) ?
S2 Ag2 Ag1 4_665 4_556 73(2) ?
S2 Ag2 Ag1 5_455 4_556 73(2) ?
S2 Ag2 Ag1 6_545 4_556 73(2) ?
Ag2 Ag2 Ag1 4 4_556 0.00(2) ?
Ag2 Ag2 Ag1 4_554 4_556 180.000(8) ?
Ag1 Ag2 Pr 4 2_656 104.6(18) ?
S2 Ag2 Pr 4_665 2_656 57.4(6) ?
S2 Ag2 Pr 5_455 2_656 148(4) ?
S2 Ag2 Pr 6_545 2_656 57.7(6) ?
Ag2 Ag2 Pr 4 2_656 75.4(17) ?
Ag2 Ag2 Pr 4_554 2_656 104.6(18) ?
Ag1 Ag2 Pr 4_556 2_656 75.4(18) ?
Ag1 Ag2 Pr 4 3_566 104.6(18) ?
S2 Ag2 Pr 4_665 3_566 57.7(6) ?
S2 Ag2 Pr 5_455 3_566 57.4(6) ?
S2 Ag2 Pr 6_545 3_566 148(4) ?
Ag2 Ag2 Pr 4 3_566 75.4(18) ?
Ag2 Ag2 Pr 4_554 3_566 104.6(18) ?
Ag1 Ag2 Pr 4_556 3_566 75.4(18) ?
Pr Ag2 Pr 2_656 3_566 113.9(14) ?
Ag1 Ag2 Pr 4 1_446 104.6(18) ?
S2 Ag2 Pr 4_665 1_446 148(4) ?
S2 Ag2 Pr 5_455 1_446 57.7(6) ?
S2 Ag2 Pr 6_545 1_446 57.4(6) ?
Ag2 Ag2 Pr 4 1_446 75.4(18) ?
Ag2 Ag2 Pr 4_554 1_446 104.6(18) ?
Ag1 Ag2 Pr 4_556 1_446 75.4(18) ?
Pr Ag2 Pr 2_656 1_446 113.9(14) ?
Pr Ag2 Pr 3_566 1_446 113.9(14) ?
S1 Ge1 S3 1_554 6_554 113.47(7) ?
S1 Ge1 S3 1_554 5_564 113.47(7) ?
S3 Ge1 S3 6_554 5_564 105.19(8) ?
S1 Ge1 S3 1_554 4_664 113.47(7) ?
S3 Ge1 S3 6_554 4_664 105.19(8) ?
S3 Ge1 S3 5_564 4_664 105.19(8) ?
Ge1 S1 Pr 1_556 6 113.32(8) ?
Ge1 S1 Pr 1_556 4_665 113.32(8) ?
Pr S1 Pr 6 4_665 105.37(9) ?
Ge1 S1 Pr 1_556 5_565 113.32(8) ?
Pr S1 Pr 6 5_565 105.37(9) ?
Pr S1 Pr 4_665 5_565 105.37(9) ?
Ag1 S2 Pr 4_665 5_565 75.03(6) ?
Ag2 S2 Pr 4_664 5_565 75.9(3) ?
Ag1 S2 Pr 4_665 6_655 74.79(6) ?
Ag2 S2 Pr 4_664 6_655 75.7(3) ?
Pr S2 Pr 5_565 6_655 148.83(9) ?
Ag1 S2 Pr 4_665 . 99.29(15) ?
Ag2 S2 Pr 4_664 . 89(2) ?
Pr S2 Pr 5_565 . 96.30(8) ?
Pr S2 Pr 6_655 . 96.03(8) ?
Ag1 S2 Pr 4_665 1_556 113.13(15) ?
Ag2 S2 Pr 4_664 1_556 123(2) ?
Pr S2 Pr 5_565 1_556 92.49(8) ?
Pr S2 Pr 6_655 1_556 92.25(8) ?
Pr S2 Pr . 1_556 147.58(9) ?
Ge1 S3 Pr 4_665 2_656 91.85(9) ?
Ge1 S3 Pr 4_665 1_556 88.84(8) ?
Pr S3 Pr 2_656 1_556 111.09(8) ?
Ge1 S3 Pr 4_665 5_565 121.46(10) ?
Pr S3 Pr 2_656 5_565 140.32(9) ?
Pr S3 Pr 1_556 5_565 92.01(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr S3 3_664 2.863(2) ?
Pr S2 6_654 2.893(2) ?
Pr S2 5_564 2.905(2) ?
Pr S2 . 2.918(3) ?
Pr S3 1_554 2.980(2) ?
Pr S1 4_664 3.0293(18) ?
Pr S3 6_654 3.037(3) ?
Pr S2 1_554 3.097(3) ?
Pr Ag1 1_665 3.2492(9) ?
Pr Ag2 1_664 3.33(3) ?
Ag1 S2 5_454 2.405(2) ?
Ag1 S2 4_664 2.405(2) ?
Ag1 S2 6_544 2.405(2) ?
Ag1 Ag2 4_554 2.45(11) ?
Ag1 Ag1 4 2.8880(5) ?
Ag1 Ag1 4_554 2.8880(5) ?
Ag1 Pr 2_655 3.2492(9) ?
Ag1 Pr 1_445 3.2492(9) ?
Ag1 Pr 3_565 3.2492(9) ?
Ag1 Ag2 4_553 3.32(11) ?
Ag2 Ag1 4 2.45(11) ?
Ag2 S2 4_665 2.50(3) ?
Ag2 S2 5_455 2.50(3) ?
Ag2 S2 6_545 2.50(3) ?
Ag2 Ag2 4 2.8880(6) ?
Ag2 Ag2 4_554 2.8880(6) ?
Ag2 Ag1 4_556 3.32(11) ?
Ag2 Pr 2_656 3.33(3) ?
Ag2 Pr 3_566 3.33(3) ?
Ag2 Pr 1_446 3.33(3) ?
Ge1 S1 1_554 2.172(4) ?
Ge1 S3 6_554 2.217(3) ?
Ge1 S3 5_564 2.217(3) ?
Ge1 S3 4_664 2.217(3) ?
S1 Ge1 1_556 2.172(4) ?
S1 Pr 6 3.0293(18) ?
S1 Pr 4_665 3.0293(18) ?
S1 Pr 5_565 3.0293(18) ?
S2 Ag1 4_665 2.405(2) ?
S2 Ag2 4_664 2.50(3) ?
S2 Pr 5_565 2.893(2) ?
S2 Pr 6_655 2.905(2) ?
S2 Pr 1_556 3.097(3) ?
S3 Ge1 4_665 2.217(3) ?
S3 Pr 2_656 2.863(2) ?
S3 Pr 1_556 2.980(2) ?
S3 Pr 5_565 3.037(3) ?
