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_2005762
_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 Si4'
_chemical_formula_structural     'Fe3 Si4 Al2'
_chemical_formula_sum            'Al2 Fe3 Si4'
_chemical_formula_weight         333.85
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.6687(15)
_cell_length_b                   12.385(7)
_cell_length_c                   10.147(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      6.14
_cell_volume                     461.0(4)
_computing_cell_refinement
'LATCON Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_data_collection       'Philips PW1100 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       Philips_PW1100_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q
_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  .087
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1668
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%
;
                                   4.4
                                   5.5
;
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.557
_exptl_absorpt_correction_T_max  .957266
_exptl_absorpt_correction_T_min  .644518
_exptl_absorpt_correction_type
'analytical integration (LSABS; Blanc, Schwarzenbach & Flack, 1991)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.809
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.999
_refine_diff_density_min         -2.029
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       500.
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_all   1.638
_refine_ls_goodness_of_fit_obs   1.685
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_reflns         378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_max         .00096
_refine_ls_shift/esd_mean        .00016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          378
_reflns_number_total             402
_reflns_observed_criterion       F_>_1.00_sigma(F)
_cod_data_source_file            du1157.cif
_cod_data_source_block           Fe~3~Al~2~Si~4~
_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        461.1(4)
_cod_database_code               2005762