#------------------------------------------------------------------------------ #$Date: 2019-05-22 03:37:11 +0300 (Wed, 22 May 2019) $ #$Revision: 215366 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551091.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_1551091 loop_ _publ_author_name 'Cross, Justin' 'Lee, Tsung-Han' 'Kang, Chang-Jong' 'Yao, Yongxin' 'Cary, Samantha K.' 'Stritzinger, Jared' 'Polinski, Matthew' 'McKinley, Carla Dorothy' 'Albrecht-Schmitt, Thomas' 'Lanata, Nicola' _publ_section_title ; Origins of the Odd Optical Observables in Plutonium and Americium Tungstates ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC01174A _journal_year 2019 _chemical_formula_moiety Nd(W2O7)(OH)(H2O) _chemical_formula_sum 'Nd O9 W2' _chemical_formula_weight 655.94 _chemical_melting_point ? _chemical_name_common 'Neodymium tungstate hydrate' _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _audit_creation_method SHELXL-2013 _audit_update_record ; 2019-03-08 deposited with the CCDC. 2019-05-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.7000(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.9121(5) _cell_length_b 8.7194(7) _cell_length_c 7.1024(6) _cell_measurement_reflns_used 904 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.573 _cell_measurement_theta_min 2.979 _cell_volume 352.47(5) _computing_cell_refinement 'smart saint' _computing_data_collection smart _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXP-2013 (Sheldrick, 2013)' _computing_publication_material 'SHELXCIF-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 0 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measurement_device_type 'BRUKER apex II' _diffrn_measurement_method '0.5 wide w/ exposures' _diffrn_radiation_monochromator 'Quazar optics' _diffrn_radiation_source 'Imus microfocused' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0259 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 904 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.573 _diffrn_reflns_theta_min 2.979 _exptl_absorpt_coefficient_mu 39.829 _exptl_absorpt_correction_T_max 0.671 _exptl_absorpt_correction_T_min 0.161 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SHELTXPREP _exptl_crystal_colour pink _exptl_crystal_density_diffrn 6.180 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 560 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.595 _refine_diff_density_min -1.929 _refine_diff_density_rms 0.371 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 904 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0251 _refine_ls_R_factor_gt 0.0210 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.1542P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.0481 _reflns_Friedel_coverage 0.000 _reflns_number_gt 819 _reflns_number_total 904 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc01174a2.cif _cod_data_source_block NdWO _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'N/A' was changed to '?' - the value is undefined or not given. '_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 1551091 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.5 _shelx_estimated_absorpt_t_max 0.5 _shelxl_version_number 2013-4 _shelx_res_file ; TITL twin in P2(1)/m CELL 0.71073 5.9121 8.7194 7.1024 90.000 105.700 90.000 ZERR 2.00 0.0005 0.0007 0.0006 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, -Z SFAC O ND W UNIT 18 2 4 TEMP 23.000 L.S. 20 BOND ACTA LIST 4 FMAP 2 PLAN 20 WGHT 0.022900 1.154200 BASF 0.48614 FVAR 0.35698 W1 3 0.703933 0.062645 0.682269 11.00000 0.00670 0.00517 = 0.00591 0.00005 0.00081 0.00014 ND2 2 0.759011 0.250000 0.219730 10.50000 0.00842 0.00814 = 0.00797 0.00000 0.00235 0.00000 O2 1 0.855597 0.250000 0.621131 10.50000 0.01167 0.00427 = 0.01063 0.00000 0.00065 0.00000 O5 1 0.437737 -0.066263 0.633155 11.00000 0.00872 0.01023 = 0.00564 -0.00102 -0.00154 -0.00324 O4 1 0.446659 0.250000 0.657674 10.50000 0.00755 0.00657 = 0.01371 0.00000 0.00236 0.00000 O3 1 0.919931 -0.071824 0.665259 11.00000 0.01141 0.01178 = 0.01402 -0.00047 0.00204 0.00103 O6 1 0.757076 0.087574 0.935821 11.00000 0.01478 0.00831 = 0.00867 -0.00085 0.00223 0.00274 O1 1 0.338481 0.250000 0.003240 10.50000 0.01697 0.03012 = 0.00997 0.00000 -0.00184 0.00000 HKLF 5 REM twin in P2(1)/m REM R1 = 0.0210 for 819 Fo > 4sig(Fo) and 0.0251 for all 904 data REM 62 parameters refined using 0 restraints END WGHT 0.0228 1.1963 REM Highest difference peak 1.595, deepest hole -1.929, 1-sigma level 0.371 Q1 1 0.5314 0.1802 0.7416 11.00000 0.05 1.59 Q2 1 0.2792 0.2500 0.5420 10.50000 0.05 1.36 Q3 1 0.6238 0.2500 0.8342 10.50000 0.05 1.26 Q4 1 0.4795 -0.2500 0.6368 10.50000 0.05 1.10 Q5 1 0.1290 0.2500 0.0808 10.50000 0.05 1.10 Q6 1 0.7706 0.1330 0.1248 11.00000 0.05 1.08 Q7 1 1.0388 0.0055 0.5784 11.00000 0.05 1.07 Q8 1 0.9384 0.2500 0.8919 10.50000 0.05 1.06 Q9 1 0.0836 0.2500 -0.0277 10.50000 0.05 1.05 Q10 1 0.5037 0.0382 0.8711 11.00000 0.05 1.04 Q11 1 0.9507 0.1874 0.1212 11.00000 0.05 1.03 Q12 1 0.4723 0.2034 0.0436 11.00000 0.05 1.02 Q13 1 0.3694 0.2500 0.2834 10.50000 0.05 1.00 Q14 1 0.5198 0.1608 0.9225 11.00000 0.05 0.99 Q15 1 0.3205 0.2216 -0.0848 11.00000 0.05 0.97 Q16 1 0.5184 0.2500 0.6158 10.50000 0.05 0.97 Q17 1 0.8159 0.1319 1.0441 11.00000 0.05 0.97 Q18 1 0.9538 0.1997 0.4597 11.00000 0.05 0.96 Q19 1 0.5000 0.0000 1.0000 10.50000 0.05 0.95 Q20 1 0.1994 0.1173 -0.1004 11.00000 0.05 0.92 ; _shelx_res_checksum 7801 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy W1 W 0.70393(5) 0.06265(3) 0.68227(4) 0.00610(10) Uani 1 1 d . . . Nd2 Nd 0.75901(10) 0.2500 0.21973(9) 0.00815(13) Uani 1 2 d S T P O2 O 0.8556(13) 0.2500 0.6211(11) 0.0093(15) Uani 1 2 d S T P O5 O 0.4377(9) -0.0663(5) 0.6332(8) 0.0089(10) Uani 1 1 d . . . O4 O 0.4467(13) 0.2500 0.6577(12) 0.0094(15) Uani 1 2 d S T P O3 O 0.9199(10) -0.0718(6) 0.6653(8) 0.0127(12) Uani 1 1 d . . . O6 O 0.7571(10) 0.0876(6) 0.9358(8) 0.0108(11) Uani 1 1 d . . . O1 O 0.3385(15) 0.2500 0.0032(12) 0.0201(19) Uani 1 2 d S T P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.00670(16) 0.00517(15) 0.00591(16) 0.00005(11) 0.00081(10) 0.00014(10) Nd2 0.0084(3) 0.0081(3) 0.0080(3) 0.000 0.0023(2) 0.000 O2 0.012(4) 0.004(3) 0.011(4) 0.000 0.001(3) 0.000 O5 0.009(3) 0.010(2) 0.006(3) -0.001(2) -0.002(2) -0.003(2) O4 0.008(4) 0.007(3) 0.014(4) 0.000 0.002(3) 0.000 O3 0.011(3) 0.012(3) 0.014(3) 0.000(2) 0.002(2) 0.001(2) O6 0.015(3) 0.008(3) 0.009(3) -0.001(2) 0.002(2) 0.003(2) O1 0.017(4) 0.030(5) 0.010(4) 0.000 -0.002(3) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O6 W1 O3 102.8(3) . . O6 W1 O5 99.9(3) . . O3 W1 O5 100.1(2) . . O6 W1 O2 99.1(3) . . O3 W1 O2 98.9(3) . . O5 W1 O2 149.3(3) . . O6 W1 O5 165.8(2) . 3_656 O3 W1 O5 91.3(2) . 3_656 O5 W1 O5 75.4(2) . 3_656 O2 W1 O5 80.3(3) . 3_656 O6 W1 O4 85.3(3) . . O3 W1 O4 169.8(3) . . O5 W1 O4 84.5(2) . . O2 W1 O4 73.3(2) . . O5 W1 O4 80.9(3) 3_656 . O6 W1 W1 139.05(18) . 3_656 O3 W1 W1 96.79(18) . 3_656 O5 W1 W1 40.78(17) . 3_656 O2 W1 W1 113.1(2) . 3_656 O5 W1 W1 34.64(13) 3_656 3_656 O4 W1 W1 80.62(19) . 3_656 O5 Nd2 O5 84.6(2) 3_656 2_656 O5 Nd2 O3 135.75(19) 3_656 2_756 O5 Nd2 O3 81.46(19) 2_656 2_756 O5 Nd2 O3 81.46(19) 3_656 3_756 O5 Nd2 O3 135.75(19) 2_656 3_756 O3 Nd2 O3 80.0(3) 2_756 3_756 O5 Nd2 O6 94.46(18) 3_656 1_554 O5 Nd2 O6 148.44(19) 2_656 1_554 O3 Nd2 O6 118.40(19) 2_756 1_554 O3 Nd2 O6 74.71(18) 3_756 1_554 O5 Nd2 O6 148.44(19) 3_656 4_564 O5 Nd2 O6 94.46(18) 2_656 4_564 O3 Nd2 O6 74.71(18) 2_756 4_564 O3 Nd2 O6 118.40(19) 3_756 4_564 O6 Nd2 O6 70.2(3) 1_554 4_564 O5 Nd2 O1 75.63(19) 3_656 . O5 Nd2 O1 75.63(19) 2_656 . O3 Nd2 O1 138.89(14) 2_756 . O3 Nd2 O1 138.89(14) 3_756 . O6 Nd2 O1 73.6(2) 1_554 . O6 Nd2 O1 73.6(2) 4_564 . O5 Nd2 O2 62.25(17) 3_656 . O5 Nd2 O2 62.25(16) 2_656 . O3 Nd2 O2 74.10(17) 2_756 . O3 Nd2 O2 74.10(17) 3_756 . O6 Nd2 O2 143.35(13) 1_554 . O6 Nd2 O2 143.35(13) 4_564 . O1 Nd2 O2 121.4(2) . . W1 O2 W1 112.2(3) . 4_565 W1 O2 Nd2 104.4(2) . . W1 O2 Nd2 104.4(2) 4_565 . W1 O5 W1 104.6(2) . 3_656 W1 O5 Nd2 143.3(3) . 3_656 W1 O5 Nd2 111.4(2) 3_656 3_656 W1 O4 W1 95.5(3) . 4_565 W1 O3 Nd2 157.2(3) . 3_756 W1 O6 Nd2 150.6(3) . 1_556 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 W1 O6 1.756(5) . W1 O3 1.762(5) . W1 O5 1.888(5) . W1 O2 1.968(4) . W1 O5 2.169(6) 3_656 W1 O4 2.207(5) . W1 W1 3.2144(6) 3_656 Nd2 O5 2.381(5) 3_656 Nd2 O5 2.381(5) 2_656 Nd2 O3 2.418(6) 2_756 Nd2 O3 2.418(6) 3_756 Nd2 O6 2.462(5) 1_554 Nd2 O6 2.462(5) 4_564 Nd2 O1 2.545(8) . Nd2 O2 2.752(8) . O2 W1 1.968(4) 4_565 O5 W1 2.169(6) 3_656 O5 Nd2 2.381(5) 3_656 O4 W1 2.207(5) 4_565 O3 Nd2 2.418(6) 3_756 O6 Nd2 2.462(5) 1_556