Europium antimony sulfide, Eu~6~Sb~6~S~17~
Jin, Gengbang; Wells, Daniel M.; Crerar, Shane J.; Shehee, Thomas C.; Mar, Arthur; Albrecht-Schmitt, Thomas E.; Acta Crystallographica Section E 61 (2005) i116–i119; doi:10.1107/S1600536805016211

data_2206094
_publ_section_title
;
 Europium antimony sulfide, Eu~6~Sb~6~S~17~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i116
_journal_page_last               i119
_journal_paper_doi               10.1107/S1600536805016211
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Eu6 Sb6 S17'
_chemical_formula_moiety         'Eu6 S17 Sb6'
_chemical_formula_sum            'Eu6 S17 Sb6'
_chemical_formula_weight         2187.28
_chemical_name_common            'europium antimony sulfide'
_chemical_name_systematic        'europium antimony sulfide'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.236(2)
_cell_length_b                   15.237(3)
_cell_length_c                   22.724(5)
_cell_measurement_reflns_used    7062
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.61
_cell_volume                     2851.7(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29271
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.801
_exptl_absorpt_correction_T_max  0.3827
_exptl_absorpt_correction_T_min  0.1020
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.095
_exptl_crystal_description       prism
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.226
_refine_ls_abs_structure_details 'Flack (1983), 3084 Friedel pairs'
_refine_ls_abs_structure_Flack   0.699(16)
_refine_ls_extinction_coef       0.000081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         7062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                6058
_reflns_number_total             7062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6069.cif
_cod_data_source_block           I
_cod_database_code               2206094
_cod_database_fobs_code          2206094