Structure of Mn~8~Sn~5~
Ponten, Margareta Elding; Stenberg, Lars; Lidin, Sven; Madariaga, Gotzon; Perez-Mato, Juan-Manuel; Acta Crystallographica Section B 53 (1997) 364–372; doi:10.1107/S0108768197000682

data_2101844
_publ_contact_author
; Prof. Sven Lidin
  Inorganic chemistry
  Arrhenius Laboratory
  Stockholm University
  106 91 Stockholm
  Sweden
;
_publ_contact_author_email       sven@inorg.su.se
_publ_section_title
;
 Structure of Mn~8~Sn~5~
;
_journal_date_accepted           97-01-17
_journal_date_recd_electronic    96-10-11
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              364
_journal_page_last               372
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768197000682
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Mn8 Sn5'
_chemical_formula_weight         1032.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9114(4)
_cell_length_b                   7.6003(5)
_cell_length_c                   5.5247(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      6.5
_cell_volume                     920.05(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16103
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         5.35
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.5
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   'Analytical from shape'
_exptl_crystal_colour            'grey metallic'
_exptl_crystal_density_diffrn    7.46
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_refine_diff_density_max         5.222
_refine_diff_density_min         -2.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.63
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.63
_refine_ls_restrained_S_obs      1.63
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         4.717
_refine_ls_shift/esd_mean        1.730
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0555P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         0.121
_reflns_number_observed          400
_reflns_number_total             2359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab0366.cif
_cod_data_source_block           mnsn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0555P)^2^], where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0555P)^2^], where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101844