Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds
Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.; Acta Crystallographica Section B 65 (2009) 126–133; doi:10.1107/S010876810900144X

data_2104313
_publ_section_title
;
 Ln~3~<i>M</i>~1{-~\d}<i>TX</i>~7~ -- quasi-isostructural compounds:
 stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~\d}GeS~7~ (Ln
 = La--Nd, Sm, Gd--Er and Y; \d = 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         'Ag0.50 Ge S7 Y3'
_chemical_formula_sum            'Ag0.5 Ge S7 Y3'
_chemical_formula_weight         617.67
_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                   9.8090(14)
_cell_length_b                   9.8090(14)
_cell_length_c                   5.8059(12)
_cell_measurement_reflns_used    641
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      4.16
_cell_volume                     483.78(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5168
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         4.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.310
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2007)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             569
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.595
_refine_diff_density_min         -1.379
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 294 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.036(11)
_refine_ls_extinction_coef       0.0058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         657
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0210
_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/[\s^2^(Fo^2^)+(0.0228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                641
_reflns_number_total             657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5017.cif
_cod_data_source_block           y
_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_original_formula_sum        'Ag0.50 Ge S7 Y3'
_cod_database_code               2104313
_cod_database_fobs_code          2104313