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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_dyp3o9 _publ_requested_journal 'Chemistry of Materials' _publ_contact_author_name 'Hoppe, Henning A.' _publ_contact_author_address ;Albert-Ludwigs-Universitat Freiburg Institut fur Anorganische und Analytische Chemie Albertstr. 21 D-79104 Freiburg Germany ; _publ_contact_author_email henning.hoeppe@ac.uni-freiburg.de _publ_contact_author_phone +49-(0)761-203-6106 _publ_contact_author_fax +49-(0)761-203-6012 _publ_section_title ;Crystal Structures of Incommensurately Modulated Ln(PO~3~)~3~ (Ln=Tb-Yb) and Commensurate Gd(PO~3~)~3~ and Lu(PO~3~)~3~ ; _journal_name_full 'Inorganic Chemistry' _journal_year 2007 _journal_volume 46 _journal_issue 9 _journal_page_first 3467 _journal_page_last 3474 _journal_paper_doi https://doi.org/10.1021/ic0616030 loop_ _publ_author_name _publ_author_address 'Hoppe, Henning A.' ;Albert-Ludwigs-Universitat Freiburg Institut fur Anorganische und Analytische Chemie Albertstr. 21 D-79104 Freiburg Germany ; 'Sedlmaier, Stefan J.' ;Albert-Ludwigs-Universitat Freiburg Institut fur Anorganische und Analytische Chemie Albertstr. 21 D-79104 Freiburg Germany ; _audit_creation_method 'Jana2000 Version : 25/06/2004' _chemical_name_systematic ? _chemical_name_common 'dysprosium metaphosphat' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Dy1 O9 P3' _chemical_formula_weight 399.4 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'Cc' _space_group_ssg_name 'Cc(0\b0)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,-x2,1/2+x3,-x4 3 1/2+x1,1/2+x2,x3,x4 4 1/2+x1,1/2-x2,1/2+x3,-x4 _cell_length_a 14.174(3) _cell_length_b 6.7095(14) _cell_length_c 10.095(3) _cell_angle_alpha 90 _cell_angle_beta 127.624(16) _cell_angle_gamma 90 _cell_volume 760.3(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.36400 0.00000 _cell_formula_units_Z 4 _cell_measurement_reflns_used 2000 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 30.07 _cell_measurement_temperature 293 _cell_special_details ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.4881 #(17) _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 732 _exptl_absorpt_coefficient_mu 10.481 _exptl_crystal_description block _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_colour colourless _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_radiation_monochromator graphite _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type 'STOE' _diffrn_detector_area_resol_mean 6.67 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ;240 frames, detector distance = 97 mm ; _diffrn_reflns_number 22845 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 30.07 _diffrn_reflns_theta_full 30.07 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.1877 _diffrn_reflns_av_unetI/netI 0.1866 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 6492 _reflns_number_gt 1868 _reflns_threshold_expression 'I>3\s(I)' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_wR_factor_all Sat1 '1st-order satellites' 0.083 0.170 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_gt 0.0707 _refine_ls_R_factor_all 0.1981 _refine_ls_wR_factor_ref 0.0921 _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_goodness_of_fit_gt 1.54 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 6492 _refine_ls_number_parameters 196 _refine_ls_number_restraints 32 _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(I)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0247 _refine_ls_shift/su_mean 0.0053 _refine_diff_density_max 0.64 _refine_diff_density_min -0.66 _refine_ls_extinction_method JANA2000 _refine_ls_extinction_coef 0.0081(5) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.26(4) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c Dy -0.259 4.958 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 26.507 2.1802 17.6383 0.202172 14.5596 12.1899 2.96577 111.874001 4.29728 O 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 P 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 6.4345 1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy -0.4471 0.2490(4) -0.247 Uani 0.0327(2) 4 1 d . . . P1 P -0.2869(7) 0.8952(9) -0.9010(8) Uani 0.025(3) 4 1 d . . . P2 P -0.1939(10) 0.5845(3) -0.9998(15) Uani 0.0324(15) 4 1 d . . . P3 P -0.0974(7) 0.9022(10) -1.0834(9) Uani 0.032(3) 4 1 d . . . O12 O -0.2402(12) 0.705(2) -0.9203(16) Uani 0.050(9) 4 1 d . . . O23 O -0.1951(7) 0.733(2) -1.1195(12) Uani 0.025(4) 4 1 d . . . O31 O -0.1659(14) 1.024(3) -1.238(2) Uani 0.102(11) 4 1 d . . . O101 O -0.3640(12) 0.840(3) -0.869(2) Uani 0.052(9) 4 1 d . . . O102 O -0.3247(15) 1.022(2) -1.0373(19) Uani 0.061(10) 4 1 d . . . O201 O -0.0958(14) 0.470(2) -0.894(2) Uani 0.035(9) 4 1 d . . . O202 O -0.3088(17) 0.487(3) -1.1328(18) Uani 0.093(9) 4 1 d . . . O301 O -0.0604(15) 1.029(3) -0.942(2) Uani 0.069(11) 4 1 d . . . O302 O 0.0018(13) 0.822(2) -1.091(2) Uani 0.065(9) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Dy1 Dy 0.0293(2) 0.0352(3) 0.0382(3) 0.0029(4) 0.02294(19) 0.0047(3) P1 P 0.019(3) 0.035(3) 0.012(2) 0.003(2) 0.006(2) 0.006(2) P2 P 0.0384(17) 0.0240(14) 0.0455(15) 0.000(3) 0.0311(12) 0.001(4) P3 P 0.028(3) 0.039(4) 0.029(3) 0.005(3) 0.018(2) 0.011(3) O12 O 0.037(11) 0.054(9) 0.031(7) 0.028(7) 0.008(7) 0.002(5) O23 O 0.015(4) 0.035(6) 0.024(4) -0.006(5) 0.011(3) -0.008(5) O31 O 0.067(15) 0.123(11) 0.051(6) -0.041(10) 0.003(9) 0.057(7) O101 O 0.027874 0.027874 0.027874 0 0.017016 0 O102 O 0.025906 0.025906 0.025906 0 0.015815 0 O201 O 0.018608 0.018608 0.018608 0 0.01136 0 O202 O 0.067(10) 0.126(14) 0.028(6) -0.026(9) -0.001(6) 0.016(7) O301 O 0.055(10) 0.086(13) 0.098(12) 0.023(8) 0.063(10) 0.011(9) O302 O 0.059(9) 0.036(9) 0.064(8) 0.001(7) 0.018(7) -0.003(7) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.36400 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Dy1x1 Dy1 x 1 Dy1y1 Dy1 y 1 Dy1z1 Dy1 z 1 P1x1 P1 x 1 P1y1 P1 y 1 P1z1 P1 z 1 P2x1 P2 x 1 P2y1 P2 y 1 P2z1 P2 z 1 P3x1 P3 x 1 P3y1 P3 y 1 P3z1 P3 z 1 O12x1 O12 x 1 O12y1 O12 y 1 O12z1 O12 z 1 O23x1 O23 x 1 O23y1 O23 y 1 O23z1 O23 z 1 O31x1 O31 x 1 O31y1 O31 y 1 O31z1 O31 z 1 O101x1 O101 x 1 O101y1 O101 y 1 O101z1 O101 z 1 O102x1 O102 x 1 O102y1 O102 y 1 O102z1 O102 z 1 O201x1 O201 x 1 O201y1 O201 y 1 O201z1 O201 z 1 O202x1 O202 x 1 O202y1 O202 y 1 O202z1 O202 z 1 O301x1 O301 x 1 O301y1 O301 y 1 O301z1 O301 z 1 O302x1 O302 x 1 O302y1 O302 y 1 O302z1 O302 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Dy1x1 0.00165(10) -0.0012(3) Dy1y1 -0.03247(10) -0.0025(6) Dy1z1 0.02178(12) 0.0000(5) P1x1 0.0147(5) -0.0201(6) P1y1 -0.0142(9) 0.0155(11) P1z1 0.0234(6) -0.0215(9) P2x1 -0.0067(5) -0.0127(5) P2y1 0.0048(12) -0.0161(11) P2z1 -0.0040(6) 0.0125(7) P3x1 0.0123(5) -0.0080(7) P3y1 0.0105(10) -0.0382(12) P3z1 0.0126(7) 0.0010(9) O12x1 -0.0223(8) -0.0319(9) O12y1 -0.0185(13) 0.0048(12) O12z1 -0.0206(11) -0.0216(11) O23x1 -0.0108(8) -0.0115(9) O23y1 0.0249(12) -0.0388(14) O23z1 -0.0069(11) -0.0012(11) O31x1 0.0290(6) 0.0081(8) O31y1 0.0302(17) -0.0304(17) O31z1 0.0166(11) 0.0060(13) O101x1 0.0223(12) -0.0339(11) O101y1 0.014(2) 0.037(2) O101z1 0.0458(17) -0.0414(19) O102x1 0.0122(14) -0.0001(13) O102y1 -0.007(2) 0.023(2) O102z1 0.0313(17) -0.0012(17) O201x1 0.0046(8) -0.0195(8) O201y1 0.0395(16) -0.0262(18) O201z1 0.0217(15) 0.0332(14) O202x1 0.0041(7) -0.0122(9) O202y1 -0.0370(19) -0.011(2) O202z1 0.0035(18) 0.0098(18) O301x1 0.0133(15) -0.0007(15) O301y1 0.028(3) -0.030(3) O301z1 0.008(2) 0.005(2) O302x1 0.0148(12) -0.0124(12) O302y1 -0.032(2) -0.043(2) O302z1 0.0352(17) -0.005(2)