Reinvestigation of MnSn~2~
Yongkwan Dong; Francis J. DiSalvo; Acta Crystallographica Section E 61 (2005) i282–i284; doi:10.1107/S1600536805038092

data_2207460
_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_paper_doi               10.1107/S1600536805038092
_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
;
_space_group_IT_number           140
_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         0
_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)
_cod_data_source_file            bt6789.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207460
_cod_database_fobs_code          2207460