Two New Scandium Phases: ScSn~2~ and Sc~6~Pb~5~
Pani, M.; Manfrinetti, P.; Fornasini, M. L.; Acta Crystallographica Section C 51 (1995) 1725–1728; doi:10.1107/S0108270195003301

data_2003935
_publ_section_title
;
 Two New Scandium Phases: ScSn~2~ and Sc~6~Pb~5~
;
_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       '\w/\q '
_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/[\s^2^(Fo^2^)+(0.1160P)^2^] where P=(Fo^2^+2F~c~^2^)/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