#------------------------------------------------------------------------------ #$Date: 2018-06-13 02:33:52 +0100 (Wed, 13 Jun 2018) $ #$Revision: 208305 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101559.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_2101559 loop_ _publ_author_name 'Ling, C. D.' 'Withers, R. L.' 'Rae, A. D.' 'Schmid, S.' 'Thompson, J. G.' _publ_section_title ; Antiferroelectric modulations in Sb~2~WO~6~ and Sb~2~MoO~6~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 610 _journal_page_last 615 _journal_paper_doi 10.1107/S0108768196003813 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'O6 Sb2 W' _chemical_formula_weight 523.4 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-F 1' _space_group_name_H-M_alt 'F -1' _atom_type_scat_source IntTabC _cell_angle_alpha 90.20(4) _cell_angle_beta 96.87(8) _cell_angle_gamma 90.21(5) _cell_formula_units_Z 16 _cell_length_a 11.1320(10) _cell_length_b 9.896(4) _cell_length_c 18.482(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 14 _cell_measurement_theta_min 6 _cell_volume 2021.4(12) _diffrn_measurement_device 'Philips PW1100' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 8868 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 33.85 _exptl_absorpt_correction_T_max 0.9 _exptl_absorpt_correction_T_min 0.1 _exptl_absorpt_correction_type 'Weighted Gaussian grid' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 6.88 _exptl_crystal_description plate _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.003 _refine_diff_density_max 1.2 _refine_diff_density_min -1.5 _refine_ls_extinction_coef ' Type I: z'~11~ = z'~33~ = 0.0006 (3); z'~22~ = 0.0.28 (7)' _refine_ls_extinction_method 'Coppens & Hamilton (1970)' _refine_ls_goodness_of_fit_obs 1.19 _refine_ls_number_parameters 93 _refine_ls_number_reflns 3316 _refine_ls_R_factor_obs 0.040 _refine_ls_shift/esd_max 0.4 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ;weighting scheme includes a random 3% error in F obtained from merge statistics ; _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 3316 _reflns_number_total 4434 _reflns_observed_criterion I>3\s(I) _cod_data_source_file js0034.cif _cod_data_source_block js0034a _cod_depositor_comments ; Updating space group information. 2018-06-13, Antanas Vaitkus ; _cod_original_cell_volume 2021.0(10) _cod_original_formula_sum 'W1 Sb2 O6' _cod_database_code 2101559 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x,1/2+y,1/2+z 4 1/2+x,y,1/2+z 5 1/2+x,1/2+y,z 6 -x,1/2-y,1/2-z 7 1/2-x,-y,1/2-z 8 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z W1 -.02139(4) .50291(4) .25026(2) W2 .24462(4) .27221(4) .24436(2) Sb1 .18111(7) .01967(7) .08258(4) Sb2 .43404(7) .72697(7) .08312(2) Sb3 .18143(7) .52925(7) .08447(4) Sb4 .43068(7) .22228(7) .08585(4) O1 .0698(7) .1548(8) .0326(5) O2 .3177(7) .5962(8) .0309(5) O3 .0667(7) .6589(8) .0320(5) O4 .3189(7) .0882(8) .0332(5) O5 -.0129(8) .0726(8) .1568(5) O6 .2431(7) .6825(7) .1561(5) O7 -.0025(8) .5725(8) .1564(5) O8 .2423(8) .1726(8) .1574(5) O9 .1048(7) .3585(7) .2194(5) O10 .3537(7) .3946(7) .2199(5) O11 .1045(7) .8574(7) .2210(5) O12 .3528(7) .8935(7) .2200(5) 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 W1 O5 6-555 1.872(8) yes W1 O7 . 1.903(8) yes W1 O9 . 2.131(7) yes W1 O10 7_565 2.134(7) yes W1 O11 6_565 1.781(7) yes W1 O12 5_445 1.800(7) yes Sb1 O1 . 1.981(8) yes Sb1 O4 . 1.995(8) yes Sb1 O8 . 2.102(8) yes Sb1 O2 8_555 2.387(8) yes Sb1 O5 . 2.746(8) yes Sb3 O3 . 1.985(8) yes Sb3 O2 . 2.020(8) yes Sb3 O6 . 2.070(8) yes Sb3 O4 8_555 2.461(8) yes Sb3 O7 . 2.608(8) yes W2 O6 7_565 1.881(8) yes W2 O8 . 1.879(8) yes W2 O9 . 1.790(8) yes W2 O10 . 1.809(7) yes W2 O11 7_565 2.154(8) yes W2 O12 7_565 2.114(7) yes Sb2 O2 . 1.991(8) yes Sb2 O1 5_555 2.002(8) yes Sb2 O5 5_555 2.089(8) yes Sb2 O3 8_565 2.411(8) yes Sb2 O6 . 2.686(6) yes Sb4 O4 . 1.986(8) yes Sb4 O3 5_545 2.011(8) yes Sb4 O7 5_545 2.059(8) yes Sb4 O1 8_555 2.507(8) yes Sb4 O8 . 2.657(8) yes