Two-dimensionally modulated structure of the rare-earth polysulfide GdS~2{-~<i>x</i>} (<i>x</i> = 0.18 ≃13/72)
Tamazyan, Rafael; van Smaalen, Sander; Vasilyeva, Inga Grigorevna; Arnold, Heinrich; Acta Crystallographica Section B 59 (2003) 709–719; doi:10.1107/S0108768103022213

data_2104015
_publ_section_title
;
 Two-dimensionally modulated structure of the rare-earth polysulfide
 GdS~2{-~<i>x</i>} (<i>x</i> = 0.18 \\simeq 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
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_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
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_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/(\s^2^(F)+0.0025F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                900
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_reflns_threshold_expression     I>3\s(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