#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2207460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207460
loop_
_publ_author_name
'Yongkwan Dong'
'Francis J. DiSalvo'
_publ_section_title
;
Reinvestigation of MnSn~2~
;
_journal_coeditor_code           BT6789
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i282
_journal_page_last               i284
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Mn Sn2'
_chemical_formula_structural     'Mn Sn2'
_chemical_formula_sum            'Mn Sn2'
_chemical_formula_weight         292.32
_chemical_name_systematic
;
manganese distannite
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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            4
_cell_length_a                   6.6438(3)
_cell_length_b                   6.6438(3)
_cell_length_c                   5.4206(6)
_cell_measurement_reflns_used    907
_cell_measurement_temperature    157.00(10)
_cell_measurement_theta_max      39.2692
_cell_measurement_theta_min      6.1411
_cell_volume                     239.27(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      157.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 APEX II 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         39.27
_diffrn_reflns_theta_min         4.34
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    25.478
_exptl_absorpt_correction_T_max  0.6298
_exptl_absorpt_correction_T_min  0.3464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.439
_refine_ls_extinction_coef       0.0143(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0162
_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/[\s^2^(Fo^2^)+(0.0047P)^2^+0.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0304
_reflns_number_gt                199
_reflns_number_total             209
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    bt6789.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2207460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mn 0.0000 0.0000 0.2500 0.00487(12) Uani d S 1 Mn
Sn 0.33857(2) 0.16143(2) 0.0000 0.00554(9) Uani d S 1 Sn
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn 0.00495(17) 0.00495(17) 0.0047(2) 0.000 0.000 0.000
Sn 0.00523(10) 0.00523(10) 0.00617(11) -0.00057(6) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mn Mn Mn 17_556 17 180.0 ?
Mn Mn Sn 17_556 25 61.463(3) ?
Mn Mn Sn 17 25 118.537(3) ?
Mn Mn Sn 17_556 17 118.537(3) ?
Mn Mn Sn 17 17 61.463(3) ?
Sn Mn Sn 25 17 145.880(7) yes
Mn Mn Sn 17_556 9_445 61.463(3) ?
Mn Mn Sn 17 9_445 118.537(3) ?
Sn Mn Sn 25 9_445 122.925(6) ?
Sn Mn Sn 17 9_445 68.197(6) ?
Mn Mn Sn 17_556 11_545 61.463(3) ?
Mn Mn Sn 17 11_545 118.537(3) ?
Sn Mn Sn 25 11_545 76.807(3) ?
Sn Mn Sn 17 11_545 135.569(7) ?
Sn Mn Sn 9_445 11_545 76.807(3) ?
Mn Mn Sn 17_556 27_455 61.463(3) ?
Mn Mn Sn 17 27_455 118.537(3) ?
Sn Mn Sn 25 27_455 76.807(3) ?
Sn Mn Sn 17 27_455 75.070(7) ?
Sn Mn Sn 9_445 27_455 76.807(3) ?
Sn Mn Sn 11_545 27_455 122.925(6) ?
Mn Mn Sn 17_556 . 118.537(3) ?
Mn Mn Sn 17 . 61.463(3) ?
Sn Mn Sn 25 . 68.197(6) yes
Sn Mn Sn 17 . 122.925(6) yes
Sn Mn Sn 9_445 . 145.880(7) ?
Sn Mn Sn 11_545 . 75.070(7) ?
Sn Mn Sn 27_455 . 135.569(7) ?
Mn Mn Sn 17_556 19 118.537(3) ?
Mn Mn Sn 17 19 61.463(3) ?
Sn Mn Sn 25 19 135.569(7) yes
Sn Mn Sn 17 19 76.807(3) yes
Sn Mn Sn 9_445 19 75.070(7) ?
Sn Mn Sn 11_545 19 68.197(6) ?
Sn Mn Sn 27_455 19 145.880(7) ?
Sn Mn Sn . 19 76.807(3) yes
Mn Mn Sn 17_556 3 118.537(3) ?
Mn Mn Sn 17 3 61.463(3) ?
Sn Mn Sn 25 3 75.070(7) yes
Sn Mn Sn 17 3 76.807(3) ?
Sn Mn Sn 9_445 3 135.569(7) ?
Sn Mn Sn 11_545 3 145.880(7) ?
Sn Mn Sn 27_455 3 68.197(6) ?
Sn Mn Sn . 3 76.807(2) ?
Sn Mn Sn 19 3 122.925(6) ?
Mn Sn Mn 25 17 145.880(7) yes
Mn Sn Mn 25 . 111.803(6) yes
Mn Sn Mn 17 . 57.075(6) yes
Mn Sn Mn 25 9_554 57.075(6) ?
Mn Sn Mn 17 9_554 111.803(6) ?
Mn Sn Mn . 9_554 145.880(7) ?
Mn Sn Sn 25 17_655 107.060(4) ?
Mn Sn Sn 17 17_655 107.060(4) ?
Mn Sn Sn . 17_655 107.060(4) ?
Mn Sn Sn 9_554 17_655 107.060(4) ?
Mn Sn Sn 25 25 55.901(3) ?
Mn Sn Sn 17 25 104.689(7) ?
Mn Sn Sn . 25 55.901(3) ?
Mn Sn Sn 9_554 25 104.689(7) ?
Sn Sn Sn 17_655 25 121.554(7) ?
Mn Sn Sn 25 25_554 104.689(7) ?
Mn Sn Sn 17 25_554 55.901(3) ?
Mn Sn Sn . 25_554 104.689(7) ?
Mn Sn Sn 9_554 25_554 55.901(3) ?
Sn Sn Sn 17_655 25_554 121.554(7) ?
Sn Sn Sn 25 25_554 116.893(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn Mn 17_556 2.7103(3) ?
Mn Mn 17 2.7103(3) yes
Mn Sn 25 2.83663(13) ?
Mn Sn 17 2.83663(13) ?
Mn Sn 9_445 2.83663(14) ?
Mn Sn 11_545 2.83663(13) ?
Mn Sn 27_455 2.83663(14) ?
Mn Sn . 2.83663(14) yes
Mn Sn 19 2.83663(14) ?
Mn Sn 3 2.83663(13) ?
Sn Mn 25 2.83663(14) ?
Sn Mn 17 2.83663(13) ?
Sn Mn 9_554 2.83663(14) ?
Sn Sn 17_655 3.0335(4) yes
Sn Sn 25 3.1805(3) yes
Sn Sn 25_554 3.1805(3) ?