#------------------------------------------------------------------------------ #$Date: 2008-03-16 20:18:53 +0000 (Sun, 16 Mar 2008) $ #$Revision: 281 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003198.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003198 ##_journal_name_full 'Acta Crystallographica' ##_journal_volume C51 ##_journal_year 1995 ##_journal_page_first 177 ##_journal_page_last 179 ##_publ_section_title ##; ##FeAl~3~Si~2~ ##; ##loop_ ##_publ_author_name ##'C. Gueneau' ##'C. Servant' ##'F. d'Yvoire' ##'N. Rodier' ##_chemical_formula_sum 'Fe Al2.7 Si2.3' ##_chemical_formula_weight 193.28 ##loop_ ## _symmetry_equiv_pos_as_xyz ## 'x,y,z' ## 'x,y,-z' ## 'y,-x,-z' ## '-y,x,-z' ## 'x,-y,1/2+z' ## '-x,y,1/2+z' ## '-y,-x,1/2+z' ## 'y,x,1/2+z' ## '-x,-y,-z' ## '-x,-y,z' ## '-y,x,z' ## 'y,-x,z' ## '-x,y,1/2-z' ## 'x,-y,1/2-z' ## 'y,x,1/2-z' ## '-y,-x,1/2-z' ## '1/2+x,1/2+y,1/2+z' ## '1/2+x,1/2+y,1/2-z' ## '1/2+y,1/2-x,1/2-z' ## '1/2-y,1/2+x,1/2-z' ## '1/2+x,1/2-y,z' ## '1/2-x,1/2+y,z' ## '1/2-y,1/2-x,z' ## '1/2+y,1/2+x,z' ## '1/2-x,1/2-y,1/2-z' ## '1/2-x,1/2-y,1/2+z' ## '1/2-y,1/2+x,1/2+z' ## '1/2+y,1/2-x,1/2+z' ## '1/2-x,1/2+y,-z' ## '1/2+x,1/2-y,-z' ## '1/2+y,1/2+x,-z' ## '1/2-y,1/2-x,-z' ##_symmetry_space_group_name_H-M 'I 4/m c m' ##_cell_length_a 6.061(1) ##_cell_length_b 6.061(1) ##_cell_length_c 9.525(1) ##_cell_angle_alpha 90 ##_cell_angle_beta 90 ##_cell_angle_gamma 90 ##_cell_volume 349.9(1) ##_cell_formula_units_Z 4 ##_exptl_crystal_density_diffrn 3.67 ##_exptl_crystal_density_meas ? ##_diffrn_radiation_type 'MoK\=\a' ##_diffrn_radiation_wavelength 0.71073 ##_cell_measurement_reflns_used 25 ##_cell_measurement_theta_min 10.68 ##_cell_measurement_theta_max 26.45 ##_exptl_absorpt_coefficient_mu 5.47 ##_cell_measurement_temperature 294 ##_exptl_crystal_description 'irregular polyhedron' ##_exptl_crystal_size_max 0.18 ##_exptl_crystal_size_mid 0.07 ##_exptl_crystal_size_min 0.05 ##_exptl_crystal_size_rad ? ##_exptl_crystal_colour 'grey' ##loop_ ##_publ_author_name ##'C. Gueneau' ##'C. Servant' ##'F. d'Yvoire' ##'N. Rodier' ##_chemical_formula_sum 'Fe Al2.7 Si2.3' ##_chemical_formula_weight 193.28 ##loop_ ## _symmetry_equiv_pos_as_xyz ## 'x,y,z' ## '-x,-y,-z' ## '1/2+x,1/2+y,1/2-z' ## '-1/2-x,-1/2-y,-1/2+z' ## 'x,-y,1/2+z' ## '-x,+y,-1/2-z' ## '1/2-x,1/2+y,z' ## '-1/2+x,-1/2-y,-z' ##_symmetry_space_group_name_H-M 'P b c n' ##_cell_length_a 6.061(1) ##_cell_length_b 6.061(1) ##_cell_length_c 9.525(1) ##_cell_angle_alpha 90 ##_cell_angle_beta 90 ##_cell_angle_gamma 90 ##_cell_volume 349.9(1) ##_cell_formula_units_Z 4 ##_exptl_crystal_density_diffrn 3.67 ##_exptl_crystal_density_meas ? ##_diffrn_radiation_type 'MoK\=\a' ##_diffrn_radiation_wavelength 0.71073 ##_cell_measurement_reflns_used 25 ##_cell_measurement_theta_min 10.68 ##_cell_measurement_theta_max 26.45 ##_exptl_absorpt_coefficient_mu 5.47 ##_cell_measurement_temperature 294 ##_exptl_crystal_description 'irregular polyhedron' ##_exptl_crystal_size_max 0.18 ##_exptl_crystal_size_mid 0.07 ##_exptl_crystal_size_min 0.05 ##_exptl_crystal_size_rad ? ##_exptl_crystal_colour 'grey' loop_ _publ_author_name 'Trevor W. Hambley' 'Robert K. Knott' 'Timothy W. Jackson' 'Masaharu Kojima' 'Richard M. Lambrecht' _chemical_formula_moiety 'C14 H29 N2 O Re S2 , C H Cl3' _chemical_formula_sum 'C15 H30 Cl3 N2 O Re S2' _chemical_formula_weight 611.10 _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 7.058(7) _cell_length_b 18.962(7) _cell_length_c 17.05(2) _cell_angle_alpha 90 _cell_angle_beta 90.92(9) _cell_angle_gamma 90 _cell_volume 2281(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.779 _exptl_crystal_density_meas ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7109 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.0 _cell_measurement_theta_max 12.0 _exptl_absorpt_coefficient_mu 5.867 _cell_measurement_temperature 273.2 _exptl_crystal_description 'needles' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_colour 'purple' _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0110 _refine_diff_density_max 3.35 _refine_diff_density_min -3.79 _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 0.04708 _atom_type_scat_source IntTabIV ;TEXSAN (Molecular Structure Corporation, 1993) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Re(1) 0.02523(6) 0.54556(3) 0.35493(3) 0.0288 Cl(1) 0.9208(6) 0.1569(3) 0.3060(3) 0.0840 Cl(2) 0.6621(7) 0.1754(3) 0.4324(3) 0.0896 Cl(3) 0.6935(7) 0.2822(3) 0.3151(3) 0.0921 S(1) 0.0110(5) 0.6643(2) 0.3646(2) 0.0414 S(2) 0.1736(4) 0.5603(2) 0.2384(2) 0.0383 O(1) 0.175(1) 0.5000(5) 0.4190(5) 0.0420 N(1) -0.228(1) 0.5500(5) 0.4250(5) 0.0315 N(2) -0.144(1) 0.4885(5) 0.2921(6) 0.0338 C(1) -0.179(2) 0.6775(7) 0.4383(8) 0.0381 C(2) -0.089(2) 0.6741(7) 0.5208(8) 0.0474 C(3) -0.224(2) 0.6858(9) 0.5869(9) 0.0701 C(4) -0.278(2) 0.7480(8) 0.4210(8) 0.0535 C(5) -0.158(3) 0.8137(8) 0.434(1) 0.0757 C(6) -0.322(2) 0.6180(7) 0.4232(8) 0.0394 C(7) -0.354(2) 0.4886(7) 0.4024(8) 0.0395 C(8) 0.088(2) 0.4802(7) 0.1871(7) 0.0357 C(9) 0.208(2) 0.4174(7) 0.2165(8) 0.0418 C(10) 0.152(2) 0.3467(9) 0.1831(9) 0.0690 C(11) 0.106(2) 0.4911(8) 0.0981(8) 0.0599 C(12) 0.310(2) 0.4983(10) 0.0682(9) 0.0755 C(13) -0.119(2) 0.4734(8) 0.2090(8) 0.0435 C(14) -0.340(2) 0.4760(7) 0.3162(8) 0.0429 C(15) 0.702(2) 0.1930(8) 0.3321(9) 0.0583 H(1) -0.0322 0.6286 0.5273 0.0517 H(2) 0.0119 0.7087 0.5247 0.0517 H(3) -0.1582 0.6834 0.6357 0.0765 H(4) -0.2773 0.7324 0.5813 0.0765 H(5) -0.3208 0.6523 0.5842 0.0765 H(6) -0.3182 0.7487 0.3670 0.0572 H(7) -0.3870 0.7531 0.4528 0.0572 H(8) -0.1167 0.8169 0.4877 0.0803 H(9) -0.0469 0.8122 0.4020 0.0803 H(10) -0.2262 0.8559 0.4211 0.0803 H(11) -0.3784 0.6257 0.3716 0.0425 H(12) -0.4213 0.6209 0.4604 0.0425 H(13) -0.3124 0.4465 0.4301 0.0424 H(14) -0.4818 0.4974 0.4167 0.0424 H(15) 0.3396 0.4254 0.2062 0.0486 H(16) 0.1966 0.4144 0.2732 0.0486 H(17) 0.0245 0.3356 0.1943 0.0743 H(18) 0.1680 0.3465 0.1274 0.0743 H(19) 0.2314 0.3092 0.2045 0.0743 H(20) 0.0534 0.4530 0.0699 0.0674 H(21) 0.0471 0.5339 0.0830 0.0674 H(22) 0.3830 0.4556 0.0787 0.0799 H(23) 0.3134 0.5051 0.0117 0.0799 H(24) 0.3768 0.5365 0.0920 0.0799 H(25) -0.1645 0.4255 0.1962 0.0536 H(26) -0.1949 0.5046 0.1763 0.0536 H(27) -0.4265 0.5072 0.2894 0.0513 H(28) -0.3795 0.4284 0.3042 0.0513 H(29) 0.6015 0.1696 0.3016 0.0678 H(30) -0.1907 0.5435 0.4766 0.0355 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Re(1) 0.0186(3) 0.0000(3) -0.0018(2) 0.0420(3) 0.0004(3) 0.0257(3) Cl(1) 0.071(3) 0.023(3) 0.005(3) 0.102(4) -0.017(3) 0.080(4) Cl(2) 0.099(4) -0.003(3) 0.013(3) 0.107(4) 0.001(3) 0.063(3) Cl(3) 0.111(4) 0.020(3) 0.014(3) 0.071(3) 0.004(3) 0.095(4) S(1) 0.032(2) -0.003(2) 0.011(2) 0.052(2) 0.001(2) 0.040(2) S(2) 0.033(2) -0.001(2) 0.004(2) 0.051(2) 0.000(2) 0.031(2) O(1) 0.031(5) 0.021(4) 0.006(4) 0.064(6) 0.014(5) 0.031(6) N(1) 0.030(5) 0.005(5) -0.001(4) 0.046(6) 0.003(5) 0.019(6) N(2) 0.023(5) -0.008(5) 0.004(5) 0.051(7) -0.007(5) 0.028(6) C(1) 0.040(8) 0.008(6) 0.004(7) 0.042(8) 0.000(7) 0.032(8) C(2) 0.063(10) 0.001(7) -0.014(8) 0.040(8) 0.001(7) 0.039(9) C(3) 0.08(1) 0.01(1) 0.011(9) 0.10(1) -0.003(10) 0.032(10) C(4) 0.07(1) 0.018(8) -0.001(8) 0.056(10) 0.001(8) 0.036(9) C(5) 0.11(1) 0.019(10) -0.01(1) 0.05(1) 0.002(10) 0.07(1) C(6) 0.030(7) 0.009(6) 0.002(6) 0.052(9) 0.003(7) 0.036(8) C(7) 0.025(7) -0.005(6) 0.008(6) 0.053(9) 0.000(7) 0.041(9) C(8) 0.036(7) -0.001(6) 0.007(6) 0.051(9) -0.005(7) 0.020(7) C(9) 0.045(8) -0.001(7) 0.003(7) 0.049(9) -0.001(7) 0.031(8) C(10) 0.09(1) 0.006(10) 0.004(10) 0.06(1) -0.009(9) 0.05(1) C(11) 0.10(1) 0.001(10) -0.004(9) 0.06(1) -0.008(8) 0.023(8) C(12) 0.06(1) -0.01(1) 0.028(9) 0.13(2) 0.00(1) 0.04(1) C(13) 0.026(7) -0.008(7) -0.001(6) 0.07(1) -0.014(8) 0.032(8) C(14) 0.020(6) -0.002(6) -0.001(6) 0.062(10) -0.001(8) 0.047(9) C(15) 0.042(9) -0.004(8) 0.003(8) 0.08(1) -0.014(10) 0.06(1)