#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006460.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_2006460 loop_ _publ_author_name 'Pinheiro, C. B.' 'Speziali, N. L.' 'Berger, H.' _publ_section_title ; Re~6~Se~7~Br~4~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1178 _journal_page_last 1180 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'Re6 (Se7 Br) Br3' _chemical_formula_sum 'Br4 Re6 Se7' _chemical_formula_weight 1989.556 _chemical_melting_point 'Approximately 1223 K' _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M 'R -3 c' _cell_angle_alpha 90.00 _cell_angle_beta 90 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 9.827(4) _cell_length_b 9.827(4) _cell_length_c 31.658(6) _cell_measurement_reflns_used 33 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 14.97 _cell_measurement_theta_min 8.00 _cell_volume 2647.6(16) _computing_cell_refinement 'SHELXTL/PC (Sheldrick, 1990)' _computing_data_collection 'XSCANS (Siemens, 1991)' _computing_data_reduction 'XRAY72 (Stewart, Kruger, Ammon, Dickinson & Hall, 1972)' _computing_molecular_graphics 'ORTEPIII (Bunnett & Johnson, 1996)' _computing_structure_refinement 'CRYLSQ in XRAY72' _computing_structure_solution 'FOURR in XRAY72' _diffrn_ambient_temperature 295 _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56083 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 5152 _diffrn_reflns_theta_max 22.5 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 197 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 36.65(4) _exptl_absorpt_correction_T_max 0.029 _exptl_absorpt_correction_T_min 0.015 _exptl_absorpt_correction_type cylinder _exptl_crystal_colour Black _exptl_crystal_density_diffrn 7.49 _exptl_crystal_density_method 'not measuread' _exptl_crystal_description Cylinder _exptl_crystal_F_000 4968 _exptl_crystal_size_rad 0.06 _refine_diff_density_max 1.26 _refine_diff_density_min -2.06 _refine_ls_extinction_coef 0.188(8) _refine_ls_extinction_method 'Larson (1967)' _refine_ls_goodness_of_fit_obs 3.304 _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 28 _refine_ls_number_reflns 689 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.026 _refine_ls_shift/esd_max 0.005 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s(F)]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs 0.037 _reflns_number_observed 681 _reflns_number_total 883 _reflns_observed_criterion refl_observed_if_F_>=3_sigma(F) _[local]_cod_data_source_file br1146.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'Re6 Se7 Br4' _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value 'room temperature' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2648(3) _cod_database_code 2006460 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -y,x-y,z -x+y,-x,z +y,+x,1/2-z +x-y,-y,1/2-z -x,-x+y,1/2-z -x,-y,-z +y,-x+y,-z +x-y,+x,-z -y,-x,1/2+z -x+y,y,1/2+z +x,+x-y,1/2+z 1/2+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3+y,2/3+x,1/6-z 1/3+x-y,2/3-y,1/6-z 1/3-x,2/3-x+y,2/3-z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-z 1/3-y,2/3-x,1/6+z 1/3-x+y,2/3+y,1/6+z 1/3+x,2/3+x-y,1/6+z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,-1/3+x,1/3+z 2/3+y,1/3+x,5/6-z 2/3+x-y,1/3-y,5/6-z 2/3-x,1/3-x+y,5/6-z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-z 2/3-y,1/3-x,5/6+z 2/3-x+y,1/3+y,5/6+z 2/3+x+2/3,1/3+x-y,5/6+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 Re 0.0124(3) 0.0132(3) 0.0167(2) 0.0066(2) -0.00060(10) 0.00010(10) L1 0.0187 0.0187 0.0182(7) 0.0093(3) 0.0 0.0 L2 0.0196(5) 0.0167(5) 0.0219(5) 0.0106(4) 0.0001(4) 0.0018(4) Br 0.0195 0.0174(5) 0.0264(7) 0.0098(3) 0.0068 0.0034(3) 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 _atom_site_calc_flag Re 0.15980(4) 0.01426(4) 0.033970(10) 0.0140(2) Uani d L1 0.0 0.0 0.09781(5) 0.0185(3) Uani d L2 0.02740(10) -0.28160(10) 0.03120(3) 0.0187(4) Uani d Br -0.33333 -0.38990(10) 0.0833 0.0209(4) Uani d loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Re -1.048 4.894 'Cromer & Mann (1968)' Se 0.090 1.643 'Cromer & Mann (1968)' Br 0.152 1.481 'Cromer & Mann (1968)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 -14 0 1 14 -6 6 -18 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Re Re Re 2 . 3 60.00(4) yes Re Re Re 8 . 9 59.50(3) yes Re Re Re . 2 7 90.00(3) no Re Re Re . 8 7 90.00(3) no Re Re Re 3 2 9 90.00(3) no Re Re Re 3 8 9 90.00(3) no L2 L1 L2 . . 2 89.07(5) yes L2 L1 L2 3 . 9 89.55(5) yes L2 L1 L2 1 . 3 89.07(4) yes L2 L1 L2 2 . 3 89.08(5) yes L1 L2 L1 . 3 7 90.45(5) yes L1 L2 L2 1 . 9 89.66(4) yes L2 L2 L2 2 . 8 89.99(4) yes L1 L2 L2 . . 8 89.66(4) yes L2 L2 L2 8 . 9 91.53(5) yes Re Br Re 3 . 17_445 118.16(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Re Re 2 2.6070(10) yes Re Re 3 2.6070(10) yes Re Re 7 3.7010(10) yes Re Re 8 2.6267(6) yes Re Re 9 2.6267(7) yes Re L1 . 2.5190(10) yes Re L2 . 2.5240(10) yes Re L2 2 2.521(2) yes Re L2 9 2.497(2) yes Re Br 2 2.6040(10) yes L1 L1 7 6.192(3) yes L2 L2 7 6.149(3) yes L1 L2 . 3.595(2) yes L1 L2 2 3.594(2) no L1 L2 3 3.594(2) no L1 L2 7 5.015(2) yes L1 L2 8 5.015(2) no L1 L2 9 5.015(2) no L2 L2 8 3.519(2) yes L2 L2 9 3.5180(10) no L2 L2 2 5.042(3) yes L2 L2 3 5.042(3) no Br Re 3 2.6043(8) no