#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011977.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_2011977 loop_ _publ_author_name 'Boss, Michael' 'Pickhard, Frank' 'Zumdick, Markus' 'R\"ohr, Caroline' _publ_section_title ; Barium antimonide oxide, Ba~3~Sb~2~O ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 503 _journal_page_last 504 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'Ba3 Sb2 O' _chemical_formula_sum 'Ba3 O Sb2' _chemical_formula_weight 671.52 _chemical_name_systematic ; tribarium diantimonide oxide ; _space_group_IT_number 55 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2 2ab' _symmetry_space_group_name_H-M 'P b a m' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_formula_units_Z 4 _cell_length_a 12.4228(11) _cell_length_b 12.630(3) _cell_length_c 5.101(3) _cell_measurement_reflns_used 848 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 56.554 _cell_measurement_theta_min 6.446 _cell_volume 800.3(5) _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction SAINT _computing_molecular_graphics ; ORTEP (Johnson, 1968) and DRAWxtl (Finger& Kroeker, 1999) ; _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .999 _diffrn_measured_fraction_theta_max .999 _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71070 _diffrn_reflns_av_R_equivalents .035 _diffrn_reflns_av_sigmaI/netI .0245 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4726 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.30 _diffrn_standards_decay_% none _exptl_absorpt_coefficient_mu 21.102 _exptl_absorpt_correction_T_max .121 _exptl_absorpt_correction_T_min .068 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour 'metallic dark black' _exptl_crystal_density_diffrn 5.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 1112 _exptl_crystal_size_max .14 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .10 _refine_diff_density_max 1.808 _refine_diff_density_min -2.440 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.228 _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_reflns 1026 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.228 _refine_ls_R_factor_all .039 _refine_ls_R_factor_gt .034 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+10.2529P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .078 _reflns_number_gt 925 _reflns_number_total 1026 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file iz1006.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'Ba3 Sb2 O' _cod_original_cell_volume 800.4(4) _cod_database_code 2011977 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-x, -y, -z' 'x, y, -z' '-x-1/2, y-1/2, -z' 'x-1/2, -y-1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ba1 .02729(6) .32611(6) .0000 .01668(19) Uani d S 1 . . Ba Ba2 .31945(6) .48483(6) .0000 .0170(2) Uani d S 1 . . Ba Ba3 .25595(6) .25882(6) .5000 .01663(19) Uani d S 1 . . Ba Sb1 .38734(6) .01828(7) .5000 .0163(2) Uani d S 1 . . Sb Sb2 .01112(6) .11257(7) .5000 .0155(2) Uani d S 1 . . Sb O1 .2293(7) .3023(8) .0000 .0218(19) Uani d S 1 . . O 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 Ba1 .0184(4) .0178(4) .0139(4) .0014(3) .000 .000 Ba2 .0147(3) .0223(4) .0139(4) -.0023(3) .000 .000 Ba3 .0151(3) .0170(4) .0178(4) -.0005(3) .000 .000 Sb1 .0127(4) .0197(4) .0165(4) .0010(3) .000 .000 Sb2 .0155(4) .0146(4) .0164(4) -.0006(3) .000 .000 O1 .022(5) .022(5) .021(5) -.005(4) .000 .000 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 Ba1 O1 . 2.528(9) y Ba1 Sb1 3_455 3.6592(12) y Ba1 Sb1 3_454 3.6592(12) y Ba1 Sb1 7_666 3.6770(13) y Ba1 Sb1 7_665 3.6770(13) y Ba1 Sb2 1_554 3.7174(13) y Ba1 Sb2 . 3.7174(13) y Ba2 O1 . 2.563(9) y Ba2 Sb1 7_665 3.6446(12) y Ba2 Sb1 7_666 3.6446(12) y Ba2 Sb2 7_666 3.6795(12) y Ba2 Sb2 7_665 3.6795(12) y Ba2 Sb2 3 3.6996(12) y Ba2 Sb2 3_554 3.6996(12) y Ba3 O1 1_556 2.630(3) y Ba3 O1 . 2.630(3) y Ba3 Sb1 . 3.4487(12) y Ba3 Sb2 . 3.5584(11) y Ba3 Sb2 3 3.5618(11) y Ba3 Sb1 7_666 3.7294(13) y Sb1 Sb1 5_656 2.8369(16) y Sb1 Ba3 . 3.4487(12) y Sb1 Ba2 7_655 3.6446(12) y Sb1 Ba2 7_656 3.6446(12) y Sb1 Ba1 3_556 3.6592(12) y Sb1 Ba1 3 3.6592(12) y Sb1 Ba1 7_655 3.6770(13) y Sb1 Ba1 7_656 3.6770(13) y Sb1 Ba3 7_656 3.7294(13) y Sb2 Sb2 5_556 2.8571(17) y Sb2 Ba3 . 3.5584(11) y Sb2 Ba3 3_455 3.5618(11) y Sb2 Ba2 7_656 3.6794(12) y Sb2 Ba2 7_655 3.6794(12) y Sb2 Ba2 3_455 3.6997(12) y Sb2 Ba2 3_456 3.6997(12) y Sb2 Ba1 . 3.7174(13) y Sb2 Ba1 1_556 3.7174(13) y O1 Ba1 . 2.528(10) y O1 Ba2 . 2.563(10) y O1 Ba3 1_554 2.630(3) y O1 Ba3 . 2.630(3) y O1 Ba1 3 4.041(10) y O1 Ba2 7_655 4.055(10) y loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle Ba1 O1 Ba2 . . 109.1(4) Ba1 O1 Ba3 . 1_554 98.6(2) Ba2 O1 Ba3 . 1_554 97.6(2) Ba1 O1 Ba3 . . 98.6(2) Ba2 O1 Ba3 . . 97.6(2) Ba3 O1 Ba3 1_554 . 151.8(4) _cod_database_fobs_code 2011977