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_2003934
_publ_section_title
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 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         '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       \w/2\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  .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/[\s^2^(Fo^2^)+(0.0010P)^2^] where P=(Fo^2^+2F~c~^2^)/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
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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 
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_cod_database_code               2003934