Triclinic Fe~3~Al~2~Si~3~ and Orthorhombic Fe~3~Al~2~Si~4~ with New Structure Types
Yanson, T. I.; Manyako, M. B.; Bodak, O. I.; German, N. V.; Zarechnyuk, O. S.; Cerný, R.; Pacheco, J. V.; Yvon, K.; Acta Crystallographica Section C 52 (1996) 2964–2967; doi:10.1107/S0108270196008694

data_2005761
_publ_section_title
;
 Triclinic Fe~3~Al~2~Si~3~ and Orthorhombic Fe~3~Al~2~Si~4~ with New
 Structure Types
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2964
_journal_page_last               2967
_journal_paper_doi               10.1107/S0108270196008694
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Fe3 Al2 Si3'
_chemical_formula_structural     'Fe3 Al2 Si3'
_chemical_formula_sum            'Al2 Fe3 Si3'
_chemical_formula_weight         305.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.375(23)
_cell_angle_beta                 105.923(17)
_cell_angle_gamma                101.237(19)
_cell_formula_units_Z            2
_cell_length_a                   4.6512(16)
_cell_length_b                   6.3261(24)
_cell_length_c                   7.499(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      9
_cell_volume                     200.63(14)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1991)'
_computing_data_collection       'Stoe Stadi-4 software'
_computing_data_reduction        'REFCAL LSABS SORTRF Xtal3.2'
_computing_publication_material
'BONDLA CIFIO Xtal3.2, STRUCTURE TIDY (Gelato & Parth\'e, 1987)'
_computing_structure_refinement  'CRYLSQ Xtal3.2'
_computing_structure_solution    'GENTAN Xtal3.2'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe_Stadi-4 4-circle'
_diffrn_measurement_method       \w-\q_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focus_Philips-tube
_diffrn_radiation_type           x-ray
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .07
_diffrn_reflns_av_sigmaI/netI    .093
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2562
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%
;
                                   0.9
                                   1.0
;
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.821
_exptl_absorpt_correction_T_max  .835286
_exptl_absorpt_correction_T_min  .547106
_exptl_absorpt_correction_type
'analytical integration (LSABS; Blanc, Schwarzenbach & Flack, 1991)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.062
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.735
_refine_diff_density_min         -2.319
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       26E2(2)
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_all   1.217
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         .00095
_refine_ls_shift/esd_mean        .00012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .031
_refine_ls_wR_factor_obs         .031
_reflns_number_observed          1046
_reflns_number_total             1168
_reflns_observed_criterion       F>1.00_sigma(F)
_cod_data_source_file            du1157.cif
_cod_data_source_block           Fe~3~Al~2~Si~3~
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        200.63(14)
_cod_database_code               2005761