#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200587.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_2200587 loop_ _publ_author_name ' Haruo Naruke' ' Toshihiro Yamase ' _publ_section_title ; Tb~2~Mo~4~O~15~ ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i106 _journal_page_last i108 _journal_volume 57 _journal_year 2001 _chemical_formula_structural 'Tb2 Mo4 O15' _chemical_formula_sum 'Mo4 O15 Tb2' _chemical_formula_weight 941.60 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 105.827(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.8666(4) _cell_length_b 9.6596(3) _cell_length_c 10.5866(5) _cell_measurement_reflns_used 3943 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.7 _cell_volume 675.57(6) _computing_cell_refinement PROCESS-AUTO _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 2000' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full .9974 _diffrn_measured_fraction_theta_max .9974 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .045 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 6254 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 13.971 _exptl_absorpt_correction_T_max .512 _exptl_absorpt_correction_T_min .284 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Higashi, 1999a,b)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 4.629 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 836 _exptl_crystal_size_max .100 _exptl_crystal_size_mid .100 _exptl_crystal_size_min .050 _refine_diff_density_max 1.82 _refine_diff_density_min -1.97 _refine_ls_extinction_coef .0520(10) _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_goodness_of_fit_ref .900 _refine_ls_hydrogen_treatment undef _refine_ls_number_parameters 98 _refine_ls_number_reflns 1543 _refine_ls_R_factor_gt .0226 _refine_ls_shift/su_max .0006 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0604 _reflns_number_gt 1454 _reflns_number_total 1545 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file br6034.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'Mo4 O15 Tb2 ' _cod_database_code 2200587 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-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 Tb .78645(3) .02347(2) .72258(2) .00878(8) Uani d . 1.00 . . Tb Mo1 .62161(6) .40522(4) .65547(4) .01010(10) Uani d . 1.00 . . Mo Mo2 .91738(6) -.24357(4) .48824(4) .00970(10) Uani d . 1.00 . . Mo O1 .5000 .5000 .5000 .0230(10) Uani d S 1.00 . . O O2 .7563(5) -.3652(4) .3829(3) .0165(8) Uani d . 1.00 . . O O3 .6110(5) .2267(4) .6456(3) .0175(8) Uani d . 1.00 . . O O4 .7783(6) -.1534(4) .5792(4) .0199(9) Uani d . 1.00 . . O O5 .8769(5) .4423(4) .6818(4) .0192(8) Uani d . 1.00 . . O O6 1.0193(6) -.1280(4) .3965(4) .0200(9) Uani d . 1.00 . . O O7 .5571(6) .4720(4) .7922(4) .0188(9) Uani d . 1.00 . . O O8 1.1158(6) -.3305(4) .5992(3) .0208(9) Uani d . 1.00 . . 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 Tb .0097(2) .0078(2) .0091(2) .00022(7) .00296(9) .00045(7) Mo1 .0090(2) .0097(2) .0111(2) .00080(10) .00160(10) .00030(10) Mo2 .0123(2) .0090(2) .0083(2) -.00150(10) .00340(10) -.00010(10) O1 .017(3) .029(3) .023(2) .006(2) .004(2) .019(2) O2 .015(2) .019(2) .014(2) -.0020(10) .0020(10) -.0070(10) O3 .015(2) .0100(10) .024(2) .0040(10) .0000(10) .0000(10) O4 .024(2) .017(2) .023(2) -.0050(10) .0130(10) -.0130(10) O5 .0110(10) .024(2) .022(2) -.0030(10) .0040(10) -.006(2) O6 .020(2) .019(2) .025(2) .0010(10) .0130(10) .0070(10) O7 .014(2) .025(2) .017(2) .0000(10) .0040(10) -.0100(10) O8 .021(2) .021(2) .017(2) -.0010(10) -.0020(10) .0070(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Tb O4 . . 2.276(3) yes Tb O6 . 3_756 2.303(3) yes Tb O8 . 2_756 2.304(3) yes Tb O3 . . 2.331(3) yes Tb O2 . 4_545 2.335(3) yes Tb O7 . 2_646 2.374(4) yes Tb O5 . 2_746 2.389(3) yes Mo1 O3 . . 1.728(4) yes Mo1 O5 . . 1.736(3) yes Mo1 O7 . . 1.749(3) yes Mo1 O1 . . 1.8695(3) yes Mo1 O2 . 3_656 2.544(3) yes Mo2 O6 . . 1.747(3) yes Mo2 O8 . . 1.752(4) yes Mo2 O4 . . 1.760(3) yes Mo2 O2 . . 1.782(3) yes Mo2 O5 . 3_756 3.211(4) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Tb Tb -.172 4.154 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Mo Mo -1.683 .686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O .011 .006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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 _geom_angle_publ_flag O4 Tb O6 . 3_756 82.90(10) no O4 Tb O8 . 2_756 162.60(10) no O4 Tb O3 . . 118.90(10) no O4 Tb O2 . 4_545 90.20(10) no O4 Tb O7 . 2_646 87.50(10) no O4 Tb O5 . 2_746 83.20(10) no O6 Tb O8 3_756 2_756 95.60(10) no O6 Tb O3 3_756 . 76.20(10) no O6 Tb O2 3_756 4_545 149.80(10) no O6 Tb O7 3_756 2_646 140.30(10) no O6 Tb O5 3_756 2_746 74.80(10) no O8 Tb O3 2_756 . 77.20(10) no O8 Tb O2 2_756 4_545 82.50(10) no O8 Tb O7 2_756 2_646 104.10(10) no O8 Tb O5 2_756 2_746 79.80(10) no O3 Tb O2 . 4_545 131.70(10) no O3 Tb O7 . 2_646 75.10(10) no O3 Tb O5 . 2_746 140.60(10) no O2 Tb O7 4_545 2_646 68.10(10) no O2 Tb O5 4_545 2_746 75.20(10) no O7 Tb O5 2_646 2_746 142.10(10) no O3 Mo1 O5 . . 103.9(2) no O3 Mo1 O7 . . 113.7(2) no O3 Mo1 O1 . . 115.70(10) no O3 Mo1 O2 . 3_656 79.30(10) no O5 Mo1 O7 . . 105.3(2) no O5 Mo1 O1 . . 103.30(10) no O5 Mo1 O2 . 3_656 176.8(2) no O7 Mo1 O1 . . 113.30(10) no O7 Mo1 O2 . 3_656 73.20(10) no O1 Mo1 O2 . 3_656 75.07(8) no O6 Mo2 O8 . . 108.8(2) no O6 Mo2 O4 . . 110.3(2) no O6 Mo2 O2 . . 110.4(2) no O8 Mo2 O4 . . 108.0(2) no O8 Mo2 O2 . . 109.9(2) no O4 Mo2 O2 . . 109.4(2) no _cod_database_fobs_code 2200587