#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000406
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0499242
_journal_year                    2004
_chemical_formula_sum            'Se4 Sn2 Sr'
_chemical_formula_weight         640.84
_space_group_IT_number           43
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   21.8916(12)
_cell_length_b                   21.8933(12)
_cell_length_c                   13.5470(7)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6492.8(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10960
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    30.488
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_process_details   0.60
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8768
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(14)
_refine_ls_extinction_coef       0.000017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3467
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4000406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.0000 0.51306(14) 0.0121(3) Uani 1 2 d S . .
Sr2 Sr 0.2500 0.2500 0.76830(13) 0.0120(3) Uani 1 2 d S . .
Sr3 Sr 0.49820(6) 0.25269(3) 0.51406(11) 0.0114(3) Uani 1 1 d . . .
Sn1 Sn 0.42592(4) 0.12519(5) 0.79677(6) 0.02054(19) Uani 1 1 d . . .
Sn2 Sn 0.38735(4) 0.12389(5) 0.26722(6) 0.01938(18) Uani 1 1 d . . .
Sn3 Sn 0.36397(4) 0.12542(4) 0.51706(4) 0.00782(14) Uani 1 1 d . . .
Sn4 Sn 0.56833(4) 0.12543(4) 0.22501(4) 0.00770(15) Uani 1 1 d . . .
Se1 Se 0.46310(4) 0.12572(7) 0.61620(7) 0.0085(2) Uani 1 1 d . . .
Se2 Se 0.37222(5) 0.03435(6) 0.89843(10) 0.0108(3) Uani 1 1 d . . .
Se3 Se 0.37271(5) 0.21595(6) 0.90121(10) 0.0099(3) Uani 1 1 d . . .
Se4 Se 0.28372(5) 0.12689(7) 0.64769(8) 0.0108(2) Uani 1 1 d . . .
Se5 Se 0.46830(4) 0.12445(8) 0.12902(7) 0.0094(3) Uani 1 1 d . . .
Se6 Se 0.37096(6) 0.21454(6) 0.39822(10) 0.0105(3) Uani 1 1 d . . .
Se7 Se 0.37046(6) 0.03471(6) 0.40155(10) 0.0106(3) Uani 1 1 d . . .
Se8 Se 0.53588(4) 0.12698(7) 0.40266(8) 0.0086(2) Uani 1 1 d . . .
