#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000405.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_4000405
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0499242
_journal_year                    2004
_chemical_formula_sum            'Mg Se4 Sn Sr'
_chemical_formula_weight         546.46
_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                   21.7601(14)
_cell_length_b                   21.8585(15)
_cell_length_c                   13.4060(9)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6376.5(7)
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12761
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    28.061
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7552
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(12)
_refine_ls_extinction_coef       0.0000068(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.012
_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          0.0694
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                2941
_reflns_number_total             4063
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4000405
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 0.51490(14) 0.0161(4) Uani 1 2 d S . .
Sr2 Sr 0.2500 0.2500 0.76912(14) 0.0160(4) Uani 1 2 d S . .
Sr3 Sr 0.49804(4) 0.25274(3) 0.51538(12) 0.0158(4) Uani 1 1 d . . .
Mg1 Mg 0.42622(14) 0.12543(17) 0.8000(2) 0.0207(6) Uani 1 1 d . . .
Mg2 Mg 0.38822(14) 0.12353(17) 0.2684(2) 0.0214(6) Uani 1 1 d . . .
Sn3 Sn 0.36485(3) 0.12537(3) 0.51578(5) 0.01154(13) Uani 1 1 d . . .
Sn4 Sn 0.56933(3) 0.12512(3) 0.22542(4) 0.01225(13) Uani 1 1 d . . .
Se1 Se 0.46233(4) 0.12566(7) 0.62050(6) 0.0121(2) Uani 1 1 d . . .
Se2 Se 0.37358(4) 0.03561(5) 0.89529(10) 0.0145(3) Uani 1 1 d . . .
Se3 Se 0.37409(4) 0.21482(5) 0.89790(11) 0.0147(3) Uani 1 1 d . . .
Se4 Se 0.28174(4) 0.12685(7) 0.64416(7) 0.01586(18) Uani 1 1 d . . .
Se5 Se 0.46770(3) 0.12417(7) 0.13308(7) 0.0144(2) Uani 1 1 d . . .
Se6 Se 0.37340(5) 0.21300(5) 0.39399(10) 0.0153(3) Uani 1 1 d . . .
Se7 Se 0.37247(5) 0.03538(5) 0.39799(11) 0.0148(3) Uani 1 1 d . . .
Se8 Se 0.53951(4) 0.12674(7) 0.40526(7) 0.01411(17) Uani 1 1 d . . .
