#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005761.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_2005761 loop_ _publ_author_name 'Yanson, T. I.' 'Manyako, M. B.' 'Bodak, O. I.' 'German, N. V.' 'Zarechnyuk, O. S.' 'Cern\'y, R.' 'Pacheco, J. V.' 'Yvon, K.' _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_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 101.38(2) _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 6.326(2) _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 200.62(13) _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 'not measured' _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) _[local]_cod_data_source_file du1157.cif _[local]_cod_data_source_block Fe~3~Al~2~Si~3~ _cod_original_cell_volume 200.63(14) _cod_database_code 2005761 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 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 Fe1 .0094(4) .0082(4) .0091(4) .0029(3) .0045(3) .0011(3) Fe2 .0079(4) .0066(4) .0075(4) .0029(3) .0026(3) .0024(3) Fe3 .0082(4) .0087(4) .0087(4) .0034(3) .0024(3) .0024(3) Al1 .0114(9) .0084(8) .0078(7) .0032(7) .0038(6) .0029(7) Al2 .0064(8) .0054(8) .0172(9) .0015(6) .0057(7) .0016(7) Si1 .0092(8) .0145(8) .0137(8) .0056(6) .0042(6) .0060(7) Si2 .0090(7) .0090(7) .0100(7) .0036(6) .0021(6) .0028(6) Si3 .0092(8) .0057(7) .0092(7) .0026(6) .0039(6) .0011(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Fe1 .03790(19) .29782(14) .41027(12) .0087(3) Uani Fe2 .13449(19) .31956(13) .05623(11) .0071(3) Uani Fe3 .36147(19) .02378(13) .22702(11) .0084(3) Uani Al1 .0633(4) .6522(3) .2757(3) .0088(6) Uani Al2 .4058(4) .6734(3) .0383(3) .0095(6) Uani Si1 .2808(4) .0509(3) .5372(3) .0117(6) Uani Si2 .5428(4) .4147(3) .3476(3) .0093(5) Uani Si3 .8222(3) .0191(3) .1174(3) .0079(5) Uani loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al .056 .052 'IntTabIV Tables 2.2B and 2.3.1' Fe Fe .301 .845 'IntTabIV Tables 2.2B and 2.3.1' Si Si .072 .071 'IntTabIV Tables 2.2B and 2.3.1' loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 Si1 1_655 1_655 2.304(3) yes Fe1 Si3 1_655 . 2.3478(17) no Fe1 Si2 1_655 2_766 2.4044(15) no Fe1 Al1 1_655 2_666 2.498(3) no Fe1 Si2 1_655 . 2.505(3) no Fe1 Si2 1_655 1_655 2.520(3) no Fe1 Si1 1_655 2_656 2.570(3) no Fe1 Al1 1_655 1_655 2.630(3) no Fe1 Fe1 1_655 2_666 2.7809(15) no Fe1 Fe2 1_655 1_655 2.8362(17) no Fe1 Fe3 1_655 1_655 2.8932(15) no Fe1 Fe3 1_655 . 3.0585(14) no Fe1 Al2 1_655 2_665 3.491(3) no Fe2 Si2 1_655 1_655 2.3456(17) no Fe2 Si3 1_655 2_755 2.353(2) no Fe2 Si3 1_655 . 2.360(2) no Fe2 Al2 1_655 1_655 2.394(3) yes Fe2 Al2 1_655 2_765 2.426(3) no Fe2 Al2 1_655 2_665 2.428(3) no Fe2 Al1 1_655 2_665 2.461(3) no Fe2 Al1 1_655 1_655 2.540(3) no Fe2 Fe3 1_655 1_655 2.6887(15) yes Fe2 Fe3 1_655 2_655 2.8442(11) no Fe2 Fe2 1_655 2_665 2.9635(15) no Fe3 Si2 1_655 1_655 2.3516(19) no Fe3 Si3 1_655 . 2.408(2) no Fe3 Si3 1_655 2_755 2.429(2) no Fe3 Si1 1_655 1_655 2.435(3) no Fe3 Al2 1_655 1_645 2.461(3) no Fe3 Si3 1_655 1_655 2.500(3) no Fe3 Al1 1_655 1_645 2.632(3) no Fe3 Al2 1_655 2_765 3.268(3) no Al1 Si1 1_655 1_665 2.683(3) no Al1 Al2 1_655 1_655 2.700(3) no Al1 Si2 1_655 . 2.833(3) no Al1 Al2 1_655 2_665 2.840(2) no Al1 Si2 1_655 1_655 2.914(3) no Al1 Si1 1_655 2_666 3.069(3) no Al1 Si3 1_655 1_565 3.069(3) no Al1 Si2 1_655 2_766 3.074(3) no Al1 Al2 1_655 . 3.132(3) no Al2 Si3 2_665 2_655 2.468(3) yes Al2 Al2 2_665 . 2.538(3) yes Al2 Si3 2_665 . 2.701(3) no Al2 Si2 2_665 . 2.922(3) no Al2 Si2 2_665 2_665 3.092(3) no Al2 Si1 2_665 1_554 3.094(3) no Si1 Si1 1_655 2_656 2.440(3) yes Si1 Si3 1_655 2_756 2.860(3) no Si1 Si2 1_655 1_655 3.155(3) no Si1 Si2 1_655 2_766 3.198(3) no Si1 Si3 1_655 . 3.225(3) no Si2 Si2 . 2_666 2.499(3) no Si3 Si3 . 2_755 2.735(3) no Si3 Si3 . 2_655 2.966(3) no