#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003531.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_2003531 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1034 _journal_page_last 1038 _publ_section_title ; Barium Perrhenate Monohydrate ; _chemical_formula_moiety 'Ba 2+, (Re O4 -)2, H2 O' _chemical_formula_sum 'Ba H2 O9 Re2' _chemical_formula_weight 655.75 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.288(1) _cell_length_b 7.514(1) _cell_length_c 15.441(1) _cell_angle_alpha 90.08(1) _cell_angle_beta 95.90(1) _cell_angle_gamma 90.45(1) _cell_volume 841.1(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 5.177 _cell_measurement_radiation 'Mo K\a' _diffrn_radiation_type "Mo K\a" _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 21 _cell_measurement_theta_min 20.27 _cell_measurement_theta_max 21.04 _exptl_absorpt_coefficient_mu 33.76 _cell_measurement_temperature 292 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device "Enraf-Nonius CAD-4 diffractometer" _diffrn_measurement_method "continuous scan profiles" loop_ _exptl_absorpt_correction_type _exptl_absorpt_correction_T_min _exptl_absorpt_correction_T_max empirical 0.742 0.995 sphere 0.013 0.031 refdelf 0.761 1.143 _diffrn_reflns_number 8248 _reflns_number_total 4046 _reflns_number_observed 3301 _reflns_observed_criterion 'I > 3.0\s(I)' _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_theta_max 28.0 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% -3.9 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.053 _refine_ls_wR_factor_obs 0.062 _refine_ls_wR_factor_all 0.062 _refine_ls_goodness_of_fit_obs 2.678 _refine_ls_goodness_of_fit_all 2.650 _refine_ls_number_reflns 3301 _refine_ls_number_parameters 218 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme '1/[\s^2^(F) + (0.001*F)^2^]' _refine_ls_shift/esd_max 0.025 _refine_diff_density_max 4.588 _refine_diff_density_min -4.257 _refine_ls_extinction_method "Stout & Jensen, 1968; formula 17.16" _refine_ls_extinction_coef 4.938x10-7 loop_ _atom_type_symbol _atom_type_description Re ? Ba ? O ? H ? _atom_type_scat_source 'as coded in SDP/PDP (Enraf-Nonius, 1985)' loop_ _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag -1.598 7.232 -0.613 2.282 0.008 0.006 0.000 0.000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0.2796(2) 0.3245(1) 0.13667(7) 0.0155(2) Ba' 0.7173(2) 0.3143(1) 0.36359(7) 0.0155(2) Re1 0.7818(1) 0.6307(1) 0.14660(5) 0.0155(2) Re1' 0.2002(1) 0.6392(1) 0.35146(5) 0.0176(2) Re2 0.2612(1) 0.8079(1) 0.01323(5) 0.0165(2) Re2' 0.7368(1) 0.8029(1) 0.49074(5) 0.0172(2) O11 0.721(2) 0.623(2) 0.039(1) 0.031(4) O12 1.018(2) 0.582(2) 0.159(1) 0.027(4) O13 0.744(2) 0.838(2) 0.179(1) 0.034(4) O14 0.658(2) 0.470(2) 0.198(1) 0.030(4) O11' 0.267(2) 0.643(2) 0.464(1) 0.031(4) O12' -0.024(2) 0.594(2) 0.339(1) 0.027(4) O13' 0.233(2) 0.842(2) 0.304(1) 0.039(4) O14' 0.325(2) 0.470(2) 0.308(1) 0.031(4) O21 0.415(2) 0.830(2) -0.064(1) 0.035(4) O22 0.062(2) 0.713(2) -0.038(1) 0.026(4) O23 0.202(3) 1.000(2) 0.058(1) 0.049(5) O24 0.359(2) 0.671(2) 0.094(1) 0.030(4) O21' 0.580(2) 0.856(2) 0.563(1) 0.034(4) O22' 0.930(2) 0.706(2) 0.548(1) 0.036(4) O23' 0.802(2) 0.987(2) 0.432(1) 0.031(4) O24' 0.638(2) 0.648(2) 0.421(1) 0.039(5) OW 0.497(2) 0.082(2) 0.2456(9) 0.022(3) OW' -0.005(3) 0.150(2) 0.252(1) 0.047(5) H1 0.5732 0.0110 0.2133 0.0506 H2 0.4218 0.0060 0.2769 0.0506 H1' 0.0688 0.0758 0.2899 0.0506 H2' -0.0831 0.0432 0.2304 0.0506 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 Ba 0.0172(5) 0.0008(4) -0.0004(4) 0.0158(5) -0.0011(4) 0.0131(4) Ba' 0.0189(5) -0.0017(4) 0.0003(4) 0.0144(5) 0.0013(4) 0.0128(4) Re1 0.0174(3) 0.0039(3) 0.0038(3) 0.0162(3) 0.0015(3) 0.0135(3) Re1' 0.0194(3) -0.0057(3) 0.0046(3) 0.0199(3) -0.0033(3) 0.0140(3) Re2 0.0138(3) 0.0009(3) -0.0015(3) 0.0136(3) -0.0016(3) 0.0214(3) Re2' 0.0133(3) -0.0004(3) 0.0000(3) 0.0146(3) 0.0005(3) 0.0232(4) O11 0.038(8) 0.016(6) 0.002(7) 0.027(7) 0.015(6) 0.029(8) O12 0.016(6) 0.011(6) 0.007(6) 0.037(8) 0.008(7) 0.031(8) O13 0.023(7) 0.021(6) 0.008(6) 0.045(9) -0.010(7) 0.035(8) O14 0.017(7) 0.004(7) 0.004(6) 0.045(9) -0.008(7) 0.029(8) O11' 0.017(7) -0.006(6) 0.007(6) 0.049(8) -0.028(6) 0.029(7) O12' 0.033(8) -0.014(6) -0.014(6) 0.020(7) 0.005(6) 0.026(7) O13' 0.032(7) -0.003(6) 0.034(7) 0.019(7) -0.007(7) 0.073(7) O14' 0.027(8) 0.003(7) -0.005(6) 0.044(9) -0.007(7) 0.020(7) O21 0.030(8) 0.016(7) 0.003(7) 0.047(9) 0.004(7) 0.029(8) O22 0.012(6) 0.005(6) -0.008(6) 0.027(7) -0.010(6) 0.037(8) O23 0.051(8) 0.019(7) 0.006(9) 0.028(7) -0.033(7) 0.069(8) O24 0.012(6) -0.003(6) -0.002(6) 0.036(7) 0.033(6) 0.040(8) O21' 0.038(8) -0.005(7) 0.021(6) 0.036(8) 0.006(7) 0.032(8) O22' 0.010(6) 0.004(6) 0.000(7) 0.047(9) 0.027(7) 0.049(9) O23' 0.018(7) -0.007(6) 0.006(7) 0.030(8) 0.011(7) 0.043(9) O24' 0.036(9) 0.007(7) 0.002(8) 0.030(8) -0.014(7) 0.049(7) OW 0.018(6) -0.001(6) 0.010(6) 0.022(7) -0.005(6) 0.028(7) OW' 0.072(6) 0.007(9) 0.081(8) 0.027(9) 0.009(8) 0.044(7)