#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003934.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_2003934
loop_
_publ_author_name
'Pani, M.'
'Manfrinetti, P.'
'Fornasini, M. L.'
_publ_section_title
;
 Two New Scandium Phases: ScSn₂ and Sc₆Pb₅
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1725
_journal_page_last               1728
_journal_paper_doi               10.1107/S0108270195003301
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Palenzona & Manfrinetti (1995)'
_chemical_formula_moiety         'Sc Sn2'
_chemical_formula_sum            'Sc Sn2'
_chemical_formula_weight         282.34
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.2330(10)
_cell_length_b                   4.2330(10)
_cell_length_c                   31.039(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      24
_cell_volume                     556.2(2)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'local software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .10
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -050
_diffrn_reflns_number            1489
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    19.8
_exptl_absorpt_correction_T_max  .239
_exptl_absorpt_correction_T_min  .030
_exptl_absorpt_correction_type
'empirical \y scan (North, Phillips & Mathews, 1968) and spherical'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.74
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .04
_refine_diff_density_max         8.0
_refine_diff_density_min         -08.2
_refine_ls_extinction_coef       .0019(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   4.57
_refine_ls_goodness_of_fit_obs   5.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.57
_refine_ls_restrained_S_obs      5.60
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_obs          .065
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .125
_refine_ls_wR_factor_obs         .124
_reflns_number_observed          253
_reflns_number_total             375
_reflns_observed_criterion       Fo>4sigma(Fo)
_cod_data_source_file            na1161.cif
_cod_data_source_block           ScSn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0010P)^2^] where P=(Fo^2^+2F~c~^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^)+(0.0010P)^2^] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003934
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
Sc 0.014(3) 0.013(3) 0.006(2) 0.000 0.000 0.000
Sn1 0.0137(12) 0.0117(12) 0.0081(7) 0.000 0.000 0.000
Sn2 0.0141(7) 0.0141(7) 0.0098(10) 0.000 0.000 0.000
Sn3 0.0142(7) 0.0142(7) 0.0093(10) 0.000 0.000 0.000
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Sc 1 .0 .2500 .2016(2) .0112(8) Uani d S Sc
Sn1 1 .0 .2500 .03320(10) .0112(5) Uani d S Sn
Sn2 1 .0 .2500 .375 .0127(6) Uani d S Sn
Sn3 1 .0 .7500 .125 .0126(6) Uani d S Sn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Sc Sc 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .2519 .3716
Sn Sn 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.6537 1.4246
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Sc Sn1 3.0300(10) yes
Sc Sn2 3.183(5) yes
Sc Sn3 3.183(5) yes
Sc Sn1 3.301(5) yes
Sc Sc 3.675(9) yes
Sn1 Sn1 2.954(3) yes
Sn1 Sc 3.0300(10) yes
Sn1 Sc 3.301(5) yes
Sn1 Sn2 3.549(3) yes
Sn1 Sn3 3.549(3) yes
Sn2 Sn3 2.9930(10) yes
Sn2 Sc 3.183(5) yes
Sn2 Sn1 3.549(3) yes
Sn3 Sn2 2.9930(10) yes
Sn3 Sc 3.183(5) yes
Sn3 Sn1 3.549(3) yes
