#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003935.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_2003935
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         'Sc6 Pb5 '
_chemical_formula_sum            'Pb5 Sc6'
_chemical_formula_weight         1305.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8890(10)
_cell_length_b                   19.274(2)
_cell_length_c                   6.177(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1058.3(4)
_computing_cell_refinement       'Enraf-Nonius CAD-4 diffractometer'
_computing_data_collection       'Enraf-Nonius CAD-4 diffractometer'
_computing_data_reduction        'local software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/θ '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .123
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -025
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1401
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    82.7
_exptl_absorpt_correction_T_max  .0147
_exptl_absorpt_correction_T_min  .0026
_exptl_absorpt_correction_type
'empirical \y scan (North, phillips & Mathews, 1968) and spherical'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.19
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         4.7
_refine_diff_density_min         -04.5
_refine_ls_goodness_of_fit_all   .92
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.92
_refine_ls_restrained_S_obs      1.05
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1160P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .146
_refine_ls_wR_factor_obs         .139
_reflns_number_observed          467
_reflns_number_total             665
_reflns_observed_criterion       Fo>4sigma(Fo)
_cod_data_source_file            na1161.cif
_cod_data_source_block           Sc6Pb5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1160P)^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^)+(0.1160P)^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_original_formula_sum        'Sc6 Pb5 '
_cod_database_code               2003935
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
Sc1 0.018(3) 0.021(3) 0.027(4) 0.001(3) 0.000 0.000
Sc2 0.015(3) 0.010(3) 0.022(3) 0.000(2) 0.000 0.000
Sc3 0.023(3) 0.011(2) 0.019(4) 0.000 0.000(3) 0.000
Pb1 0.0147(6) 0.0129(6) 0.0208(7) 0.0006(5) 0.000 0.000
Pb2 0.0151(6) 0.0128(6) 0.0237(7) -0.0012(5) 0.000 0.000
Pb3 0.0155(8) 0.0177(8) 0.0167(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
Sc1 1 .1104(9) .1426(4) .0 .0220(10) Uani d S Sc
Sc2 1 .2335(7) .4401(3) .0 .0160(10) Uani d S Sc
Sc3 1 .0 .3049(3) .2500 .0170(10) Uani d S Sc
Pb1 1 .3032(2) .29360(10) .0 .0161(4) Uani d S Pb
Pb2 1 .3981(2) .07540(10) .0 .0172(4) Uani d S Pb
Pb3 1 .0 .0 .2500 .0167(5) Uani d S Pb
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
Pb Pb 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -03.3944 10.1111
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Sc1 Pb2 2.867(8) no
Sc1 Pb1 2.995(8) no
Sc1 Pb3 3.302(7) no
Sc1 Pb1 3.3780(10) no
Sc1 Pb1 3.412(8) no
Sc1 Sc3 3.624(8) no
Sc1 Sc1 3.659(8) no
Sc1 Sc2 3.710(10) no
Sc1 Sc2 3.740(10) no
Sc2 Pb2 2.858(6) no
Sc2 Pb1 2.891(7) no
Sc2 Pb2 2.996(7) no
Sc2 Pb3 3.054(6) no
Sc2 Pb2 3.316(3) no
Sc2 Sc3 3.672(8) no
Sc2 Sc1 3.710(10) no
Sc2 Sc1 3.740(10) no
Sc2 Sc2 3.856(7) no
Sc3 Pb2 2.920(5) no
Sc3 Pb1 3.008(4) no
Sc3 Sc3 3.0880(10) no
Sc3 Pb1 3.1140(10) no
Sc3 Sc1 3.624(8) no
Sc3 Sc2 3.672(8) no
Pb1 Sc2 2.891(7) no
Pb1 Sc1 2.995(8) no
Pb1 Sc3 3.008(4) no
Pb1 Sc3 3.1140(10) no
Pb1 Sc1 3.378(8) no
Pb1 Sc1 3.412(3) no
Pb1 Pb1 3.641(2) no
Pb2 Sc2 2.858(7) no
Pb2 Sc1 2.867(8) no
Pb2 Sc3 2.920(5) no
Pb2 Sc2 2.996(7) no
Pb2 Sc2 3.316(3) no
Pb2 Pb2 3.425(3) no
Pb2 Pb2 3.581(2) no
Pb3 Sc2 3.054(6) no
Pb3 Pb3 3.0880(10) no
Pb3 Sc1 3.302(7) no
