Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides
Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.; Acta Crystallographica Section B 64 (2008) 172–176; doi:10.1107/S0108768108004175

data_2104055
_publ_section_title
;
 Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and
 Tb): crystal structure relationships in chalcogenides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              172
_journal_page_last               176
_journal_paper_doi               10.1107/S0108768108004175
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Gd2 S5 Sn'
_chemical_formula_sum            'Gd2 S5 Sn'
_chemical_formula_weight         593.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7330(17)
_cell_length_b                   11.290(2)
_cell_length_c                   3.8217(9)
_cell_measurement_reflns_used    348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      3.19
_cell_volume                     333.66(12)
_computing_cell_refinement       'CrysAlis 1.171.32.6'
_computing_data_collection       'CrysAlis 1.171.32.6'
_computing_data_reduction        'CrysAlis 1.171.32.6'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3712
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    24.798
_exptl_absorpt_correction_T_max  0.5462
_exptl_absorpt_correction_T_min  0.2417
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'M. Mayer, CrysAlis Data Reduction Program, Oxford Diffraction Ltd, 2007'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.958
_refine_ls_extinction_coef       0.0222(6)
_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   0.869
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0253
_refine_ls_wR_factor_ref         0.0271
_reflns_number_gt                348
_reflns_number_total             401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bs5058.cif
_cod_data_source_block           gd
_cod_original_cell_volume        333.66(13)
_cod_database_code               2104055
_cod_database_fobs_code          2104055