#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000404.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_4000404
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0499242
_journal_year                    2004
_chemical_formula_sum            'Se5 Sn Sr2'
_chemical_formula_weight         688.73
_space_group_IT_number           18
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            8
_cell_length_a                   12.057(2)
_cell_length_b                   16.583(3)
_cell_length_c                   8.6390(16)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1727.2(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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12836
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    36.156
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_coef       0.00037(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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0424
_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/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3504
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               4000404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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 0.61478(12) 0.82125(8) 0.74554(12) 0.0120(3) Uani 1 1 d . . .
Sr2 Sr 0.61722(12) 0.82066(8) 0.24155(12) 0.0131(3) Uani 1 1 d . . .
Sr3 Sr 0.74571(12) 0.57056(8) 0.75846(13) 0.0134(3) Uani 1 1 d . . .
Sr4 Sr 0.24705(12) 0.92913(8) 0.74037(13) 0.0129(3) Uani 1 1 d . . .
Sn1 Sn 0.44703(6) 0.60337(5) 0.50000(13) 0.0240(2) Uani 1 1 d . . .
Sn2 Sn 0.40725(6) 0.67401(4) 0.01448(10) 0.01248(17) Uani 1 1 d . . .
Se1 Se 0.61792(8) 0.67455(6) 0.00552(15) 0.0127(2) Uani 1 1 d . . .
Se2 Se 0.62788(8) 0.68136(6) 0.50496(15) 0.0118(2) Uani 1 1 d . . .
Se3 Se 0.5000 0.5000 0.7270(2) 0.0171(5) Uani 1 2 d S . .
Se4 Se 0.5000 0.5000 0.2796(2) 0.0148(4) Uani 1 2 d S . .
Se5 Se 0.75457(8) 0.93024(6) 0.98763(18) 0.0120(2) Uani 1 1 d . . .
Se6 Se 0.74236(8) 0.92686(6) 0.48675(18) 0.0117(2) Uani 1 1 d . . .
Se7 Se 0.43900(9) 0.89334(7) 0.98853(17) 0.0180(2) Uani 1 1 d . . .
Se8 Se 0.44208(9) 0.89143(6) 0.48826(17) 0.0156(2) Uani 1 1 d . . .
Se9 Se 0.86905(14) 0.76108(8) 0.72304(15) 0.0168(3) Uani 1 1 d . . .
Se10 Se 0.5000 0.0000 0.1567(2) 0.0155(4) Uani 1 2 d S . .
Se11 Se 0.36665(14) 0.74819(8) 0.76559(14) 0.0149(3) Uani 1 1 d . . .
Se12 Se 0.5000 0.0000 0.65109(19) 0.0145(4) Uani 1 2 d S . .
