#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011820.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_2011820 loop_ _publ_author_name 'van Aken, Bas B.' 'Meetsma, Auke' 'Palstra, Thomas T. M.' _publ_section_title ; Hexagonal YMnO~3~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 230 _journal_page_last 232 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Mn O3 Y' _chemical_formula_sum 'Mn O3 Y' _chemical_formula_weight 191.85 _chemical_name_systematic ; Yttrium manganese oxide ; _space_group_IT_number 185 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P 6c -2' _symmetry_space_group_name_H-M 'P 63 c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 6.1387(3) _cell_length_b 6.1387(3) _cell_length_c 11.4071(9) _cell_measurement_reflns_used 22 _cell_measurement_temperature 293 _cell_measurement_theta_max 39.73 _cell_measurement_theta_min 29.82 _cell_volume 372.27(4) _computing_cell_refinement 'SET4 (de Boer & Duisenberg, 1984)' _computing_data_collection 'CAD4-UNIX software (Enraf-Nonius, 1994)' _computing_data_reduction 'HELENA (Spek, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1994)' _computing_publication_material 'PLATON (Spek, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measurement_device_type ; Enraf Nonius CAD-4F diffractometer ; _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator 'perpendicular mounted graphite' _diffrn_radiation_source 'fine focus sealed Philips Mo tube ' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0405 _diffrn_reflns_av_sigmaI/netI .0300 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 3385 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, scale variation, for absorption and reduced to F~o~^2^ ; _diffrn_reflns_theta_full 39.95 _diffrn_reflns_theta_max 39.95 _diffrn_reflns_theta_min 3.57 _diffrn_standards_decay_% 'no decay, variation 0.5' _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 28.07 _exptl_absorpt_correction_T_max .51093 _exptl_absorpt_correction_T_min .05301 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(Meulenaer & Tompa, 1965)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 5.135 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description platelet _exptl_crystal_F_000 528 _exptl_crystal_size_max .150 _exptl_crystal_size_mid .150 _exptl_crystal_size_min .024 _refine_diff_density_max 3.112 _refine_diff_density_min -1.172 _refine_ls_extinction_coef .025(3) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_reflns 865 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all .0506 _refine_ls_R_factor_gt .0372 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1065 _reflns_number_gt 658 _reflns_number_total 865 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1421.cif _[local]_cod_data_source_block 290K _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_angle_publ_flag' value 'No' changed to 'no' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (100 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011820 loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,1/2+z -y,x-y,z -x,-y,1/2+z -x+y,-x,z y,-x+y,1/2+z y,x,z -x+y,y,1/2+z -x,-x+y,z -y,-x,1/2+z x-y,-y,z x,x-y,1/2+z 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 Y1 .0035(3) .0035(3) .0044(4) .0018(2) .0000 .0000 Y2 .0021(2) .0021(2) .0081(3) .00110(10) .0000 .0000 Mn1 .0073(3) .0060(3) .0047(3) .0037(6) .0000(2) .0006(2) O1 .008(3) .010(2) .0052(16) .0040(13) .0000 -.0012(14) O2 .005(2) .0038(15) .0060(14) .0023(10) .0000 .0003(12) O3 .004(2) .004(2) .008(4) .0020(10) .0000 .0000 O4 .008(2) .008(2) .011(3) .0039(10) .0000 .0000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Y1 .00000 .00000 .27122(12) .0038(2) Uani 1.000 Y Y2 .33333 .66667 .23041(3) .00410(10) Uani 1.000 Y Mn1 .00000 .3352(4) -.00312(12) .0058(2) Uani 1.000 Mn O1 .00000 .3083(12) .1596(7) .0080(13) Uani 1.000 O O2 .00000 .3587(10) -.1659(6) .0049(10) Uani 1.000 O O3 .00000 .00000 -.0249(12) .0053(16) Uani 1.000 O O4 .33333 .66667 .0155(11) .0090(14) Uani 1.000 O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn .3368 .7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 4 2 -4 4 -2 -2 2 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 O1 Y1 O2 . 2_555 77.20(17) no O1 Y1 O3 . 2_555 123.93(19) no O1 Y1 O1 . 3_555 91.9(2) no O1 Y1 O2 . 4_555 164.1(3) no O1 Y1 O1 . 5_555 91.9(2) no O1 Y1 O2 . 6_555 77.2(2) no O2 Y1 O3 2_555 2_555 71.96(17) no O1 Y1 O2 3_555 2_555 77.2(2) no O2 Y1 O2 2_555 4_555 110.86(14) no O1 Y1 O2 5_555 2_555 164.1(3) no O2 Y1 O2 2_555 6_555 110.86(19) no O1 Y1 O3 3_555 2_555 123.9(2) no O2 Y1 O3 4_555 2_555 71.96(17) no O1 Y1 O3 5_555 2_555 123.9(2) no O2 Y1 O3 6_555 2_555 71.96(17) no O1 Y1 O2 3_555 4_555 77.2(2) no O1 Y1 O1 3_555 5_555 91.9(2) no O1 Y1 O2 3_555 6_555 164.1(3) no O1 Y1 O2 5_555 4_555 77.20(16) no O2 Y1 O2 4_555 6_555 110.9(2) no O1 Y1 O2 5_555 6_555 77.2(2) no O1 Y2 O4 . . 69.2(2) no O1 Y2 O2 . 2_665 169.8(2) no O1 Y2 O1 . 3_665 108.1(2) no O1 Y2 O2 . 4_565 77.1(2) no O1 Y2 O1 . 5_565 108.1(2) no O1 Y2 O2 . 6_555 77.6(2) no Y2 Y2 O1 7_455 . 38.85(13) no Y2 Y2 O1 7_555 . 86.65(11) no Y2 Y2 O1 7_565 . 146.85(15) no O2 Y2 O4 2_665 . 120.94(15) no O1 Y2 O4 3_665 . 69.2(2) no O2 Y2 O4 4_565 . 120.94(15) no O1 Y2 O4 5_565 . 69.21(19) no O2 Y2 O4 6_555 . 120.94(16) no Y2 Y2 O4 7_455 . 90.000(10) no Y2 Y2 O4 7_555 . 90.000(10) no Y2 Y2 O4 7_565 . 90.000(10) no O1 Y2 O2 3_665 2_665 77.6(2) no O2 Y2 O2 2_665 4_565 95.9(2) no O1 Y2 O2 5_565 2_665 77.1(2) no O2 Y2 O2 2_665 6_555 95.9(2) no Y2 Y2 O2 7_455 2_665 135.38(16) no Y2 Y2 O2 7_555 2_665 93.36(14) no Y2 Y2 O2 7_565 2_665 39.61(13) no O1 Y2 O2 3_665 4_565 169.8(3) no O1 Y2 O1 3_665 5_565 108.1(3) no O1 Y2 O2 3_665 6_555 77.1(2) no Y2 Y2 O1 7_455 3_665 146.85(18) no Y2 Y2 O1 7_555 3_665 38.85(17) no Y2 Y2 O1 7_565 3_665 86.65(16) no O1 Y2 O2 5_565 4_565 77.6(2) no O2 Y2 O2 4_565 6_555 95.9(2) no Y2 Y2 O2 7_455 4_565 39.61(14) no Y2 Y2 O2 7_555 4_565 135.38(14) no Y2 Y2 O2 7_565 4_565 93.36(13) no O1 Y2 O2 5_565 6_555 169.8(3) no Y2 Y2 O1 7_455 5_565 86.65(16) no Y2 Y2 O1 7_555 5_565 146.85(18) no Y2 Y2 O1 7_565 5_565 38.85(15) no Y2 Y2 O2 7_455 6_555 93.36(16) no Y2 Y2 O2 7_555 6_555 39.61(17) no Y2 Y2 O2 7_565 6_555 135.38(15) no Y2 Y2 Y2 7_455 7_555 120.000(10) no Y2 Y2 Y2 7_455 7_565 120.000(10) no Y2 Y2 Y2 7_555 7_565 120.000(10) no O1 Mn1 O2 . . 179.4(3) no O1 Mn1 O3 . . 91.8(4) no O1 Mn1 O4 . . 86.6(4) no O1 Mn1 O4 . 7_455 86.6(4) no O2 Mn1 O3 . . 87.6(4) no O2 Mn1 O4 . . 93.7(4) no O2 Mn1 O4 . 7_455 93.7(4) no O3 Mn1 O4 . . 120.13(16) no O3 Mn1 O4 . 7_455 120.13(12) no O4 Mn1 O4 . 7_455 119.49(15) no Y1 O1 Y2 . . 103.4(3) no Y1 O1 Mn1 . . 129.0(3) no Y1 O1 Y2 . 7_455 103.4(3) no Y2 O1 Mn1 . . 107.9(3) no Y2 O1 Y2 . 7_455 102.3(3) no Y2 O1 Mn1 7_455 . 107.9(3) no Y1 O2 Mn1 2_554 . 103.6(2) no Y2 O2 Mn1 2_554 . 122.8(2) no Y2 O2 Mn1 8_554 . 122.8(3) no Y1 O2 Y2 2_554 2_554 101.5(2) no Y1 O2 Y2 2_554 8_554 101.5(2) no Y2 O2 Y2 2_554 8_554 100.8(2) no Y1 O3 Mn1 2_554 . 96.9(4) no Mn1 O3 Mn1 . 3_555 118.58(19) no Mn1 O3 Mn1 . 5_555 118.58(19) no Y1 O3 Mn1 2_554 3_555 96.9(4) no Y1 O3 Mn1 2_554 5_555 96.9(4) no Mn1 O3 Mn1 3_555 5_555 118.58(19) no Y2 O4 Mn1 . . 95.9(4) no Y2 O4 Mn1 . 3_665 95.9(4) no Y2 O4 Mn1 . 5_565 95.9(4) no Mn1 O4 Mn1 . 3_665 118.94(17) no Mn1 O4 Mn1 . 5_565 118.94(18) no Mn1 O4 Mn1 3_665 5_565 118.94(18) no 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 Y1 O1 . 2.281(7) yes Y1 O2 2_555 2.316(6) yes Y1 O3 2_555 2.326(14) yes Y1 O1 3_555 2.281(7) no Y1 O2 4_555 2.316(5) no Y1 O1 5_555 2.281(8) no Y1 O2 6_555 2.316(6) no Y2 O1 . 2.275(6) yes Y2 O2 . 2.300(4) yes Y2 O4 2_665 2.451(13) yes Y2 O1 3_665 2.275(8) no Y2 O2 4_565 2.300(4) no Y2 O1 5_565 2.275(5) no Y2 O2 6_555 2.300(6) no Y2 Y2 7_455 3.5442(3) yes Y2 Y2 7_555 3.5442(3) no Y2 Y2 7_565 3.5442(3) no Mn1 O1 . 1.863(8) yes Mn1 O2 . 1.862(7) yes Mn1 O3 . 2.073(3) yes Mn1 O4 . 2.052(3) yes Mn1 O4 7_455 2.052(4) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O4 Y2 O1 Y1 134.7(2) no O4 Y2 O1 Mn1 -4.45(17) no O1 Y2 O4 Mn1 3.87(15) no O3 Mn1 O1 Y1 .0(3) no O3 Mn1 O1 Y2 125.06(17) no O4 Mn1 O1 Y1 -120.1(3) no O4 Mn1 O1 Y2 4.98(19) no O1 Mn1 O4 Y2 -4.42(17) no O2 Mn1 O4 Y2 176.13(15) no O3 Mn1 O4 Y2 -94.5(5) no