#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104015.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_2104015
loop_
_publ_author_name
'Tamazyan, Rafael'
'van Smaalen, Sander'
'Vasilyeva, Inga Grigorevna'
'Arnold, Heinrich'
_publ_section_title
;
 Two-dimensionally modulated structure of the rare-earth polysulfide
 GdS~2{-~x} (x = 0.18 ≃ 13/72)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              709
_journal_page_last               719
_journal_paper_doi               10.1107/S0108768103022213
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Gd S1.82'
_chemical_formula_weight         215.5
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8951
_cell_length_b                   3.8951
_cell_length_c                   7.9343
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      90
_cell_measurement_theta_min      60
_cell_volume                     120.378
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'IPDS STOE'
_diffrn_measurement_method       'Phi oscillation'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25287
_diffrn_reflns_reduction_process Q-vectors
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    28.687
_exptl_absorpt_correction_T_max  0.059
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'W. Herrendorf 1992'
_exptl_crystal_colour            yellowish-orange
_exptl_crystal_density_diffrn    5.9435
_exptl_crystal_density_meas      5.88
_exptl_crystal_density_method    'Floatation in aqueous KI'
_exptl_crystal_description       ellipsoid
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.183
_refine_diff_density_max         10.55
_refine_diff_density_min         -11.52
_refine_ls_extinction_coef       0.007445
_refine_ls_extinction_method     'Becker, P. J. & Coppens'
_refine_ls_goodness_of_fit_ref   0.73
_refine_ls_number_parameters     52
_refine_ls_number_reflns         3565
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0025F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                900
_reflns_number_total             3565
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ck5000.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        120.3776
_cod_original_formula_sum        'Gd1 S1.82'
_cod_database_code               2104015
loop_
_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_occupancy
_atom_site_type_symbol
Gd1 0.25 0.25 0.27357(5) 0.01299(14) Uani d 1 Gd
S1 0.25 0.25 0.6340(3) 0.0129(4) Uani d 1 S
S2 0.75 0.25 0 0.0136(5) Uani d 0.820(10) S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Gd1 0.0106(2) 0.0106(2) 0.0177(3) 0 0 0 Gd
S1 0.0118(5) 0.0118(5) 0.0152(9) 0 0 0 S
S2 0.0126(9) 0.0126(9) 0.0155(10) 0 0 0 S
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd -0.165 3.904 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
S 0.125 0.123 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 S1 . yes
Gd1 S1 3_456 yes
Gd1 S1 3_466 yes
Gd1 S1 3_556 yes
Gd1 S1 3_566 yes
Gd1 S2 1_455 yes
Gd1 S2 . yes
Gd1 S21 1_545 yes
Gd1 S21 . yes
S2 S21 1_545 yes
S2 S21 . yes
S2 S21 1_645 yes
S2 S21 1_655 yes
