Tetrayttrium(III) trisulfide disilicate
Koscielski, Lukasz A.; Ibers, James A.; Acta Crystallographica Section E 67 (2011) i16–; doi:10.1107/S1600536810054607

data_2229262
_publ_section_title
;
 Tetrayttrium(III) trisulfide disilicate
;
_journal_coeditor_code           WM2440
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i16
_journal_paper_doi               10.1107/S1600536810054607
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Y4 S3 (Si2 O7)'
_chemical_formula_structural     'Y4 S3 (Si2 O7)'
_chemical_formula_sum            'O7 S3 Si2 Y4'
_chemical_formula_weight         620.00
_chemical_name_systematic
;
Tetrayttrium(III) trisulfide disilicate
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            8
_cell_length_a                   11.6706(16)
_cell_length_b                   11.6706(16)
_cell_length_c                   13.5873(19)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.3
_cell_volume                     1850.6(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>CrystalMaker</i> (Palmer, 2009)'
_computing_publication_material  '<i>SHELXL97</i>(Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    25.783
_exptl_absorpt_correction_T_max  0.2383
_exptl_absorpt_correction_T_min  0.1910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[face-indexed using <i>SADABS</i> (Sheldrick, 2008<i>a</i>)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.766
_refine_ls_extinction_coef       0.00065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008<i>a</i>)'
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=[1/[\s^2^(Fo^2^)+(0.0199*Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                587
_reflns_number_total             668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2440.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2229262
_cod_database_fobs_code          2229262