#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011821.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_2011821 loop_ _publ_author_name 'Aken, Bas B. van' '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 ; Ytrrium 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 6.1277(5) _cell_length_b 6.1277(5) _cell_length_c 11.4110(10) _cell_measurement_reflns_used 22 _cell_measurement_temperature 180 _cell_measurement_theta_max 39.81 _cell_measurement_theta_min 29.83 _cell_volume 371.06(5) _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 180(2) _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 MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0398 _diffrn_reflns_av_sigmaI/netI .0271 _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 -18 _diffrn_reflns_number 3336 _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_max 39.93 _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 28.16 _exptl_absorpt_correction_T_max .50980 _exptl_absorpt_correction_T_min .06521 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(Meulenaer & Tompa, 1965)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 5.151 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description platelet _exptl_crystal_F_000 528 _exptl_crystal_size_max .150 _exptl_crystal_size_mid .024 _exptl_crystal_size_min .015 _refine_diff_density_max 2.307 _refine_diff_density_min -1.356 _refine_ls_extinction_coef .018(2) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_reflns 853 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all .0484 _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 .1085 _reflns_number_gt 658 _reflns_number_total 853 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1421.cif _[local]_cod_data_source_block 180K _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011821 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 .0021(3) .0021(3) .0030(4) .0010(2) .0000 .0000 Y2 .0010(2) .0010(2) .0051(3) .00050(10) .0000 .0000 Mn1 .0036(3) .0053(3) .0039(3) .0026(6) .0003(2) .0000(2) O1 .0046(18) .001(2) .0042(17) .0006(10) -.0023(13) .0000 O2 .0045(16) .007(3) .0046(16) .0034(13) .0011(13) .0000 O3 .005(2) .005(2) .007(4) .0026(12) .0000 .0000 O4 .0031(18) .0031(18) .009(2) .0016(9) .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 .27175(12) .0024(2) Uani 1.000 Y Y2 .33333 -.33333 .22989(4) .00240(10) Uani 1.000 Y Mn1 .3344(4) .0000(8) -.00312(12) .0041(2) Uani 1.000 Mn O1 .3090(12) .00000 .1596(7) .0036(11) Uani 1.000 O O2 .3610(11) .00000 -.1660(6) .0051(13) Uani 1.000 O O3 .00000 .00000 -.0236(15) .0056(16) Uani 1.000 O O4 .33333 -.33333 .0168(11) .0050(11) Uani 1.000 O 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 Y1 O1 . . 2.285(8) no Y1 O2 . 2_555 2.323(6) no Y1 O3 . 2_555 2.335(17) no Y1 O1 . 3_555 2.285(7) no Y1 O2 . 4_555 2.323(7) no Y1 O1 . 5_555 2.285(7) no Y1 O2 . 6_555 2.323(6) no Y2 O1 . . 2.268(5) no Y2 O4 . . 2.432(13) no Y2 O2 . 2_545 2.295(7) no Y2 O1 . 3_545 2.268(6) no Y2 O2 . 4_655 2.295(4) no Y2 O1 . 5_655 2.268(8) no Y2 O2 . 6_555 2.295(5) no Y2 Y2 . 7_545 3.5378(3) no Y2 Y2 . 7_645 3.5378(3) no Y2 Y2 . 7_655 3.5378(3) no Mn1 O1 . . 1.863(8) no Mn1 O2 . . 1.866(7) no Mn1 O3 . . 2.062(4) no Mn1 O4 . . 2.052(3) no Mn1 O4 . 7_655 2.052(3) no 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 77.1(2) no O1 Y1 O3 . 2_555 124.1(2) no O1 Y1 O1 . 3_555 91.7(2) no O1 Y1 O2 . 4_555 163.7(3) no O1 Y1 O1 . 5_555 91.7(2) no O1 Y1 O2 . 6_555 77.10(17) no O2 Y1 O3 2_555 2_555 72.20(17) no O1 Y1 O2 3_555 2_555 77.1(2) no O2 Y1 O2 2_555 4_555 111.1(2) no O1 Y1 O2 5_555 2_555 163.7(3) no O2 Y1 O2 2_555 6_555 111.1(2) no O1 Y1 O3 3_555 2_555 124.05(19) no O2 Y1 O3 4_555 2_555 72.20(17) no O1 Y1 O3 5_555 2_555 124.05(19) no O2 Y1 O3 6_555 2_555 72.20(17) no O1 Y1 O2 3_555 4_555 77.10(17) no O1 Y1 O1 3_555 5_555 91.7(2) no O1 Y1 O2 3_555 6_555 163.7(3) no O1 Y1 O2 5_555 4_555 77.1(2) no O2 Y1 O2 4_555 6_555 111.09(14) no O1 Y1 O2 5_555 6_555 77.1(2) no O1 Y2 O4 . . 69.29(19) no O1 Y2 O2 . 2_545 169.5(3) no O1 Y2 O1 . 3_545 108.2(2) no O1 Y2 O2 . 4_655 76.9(2) no O1 Y2 O1 . 5_655 108.2(3) no O1 Y2 O2 . 6_555 78.0(2) no Y2 Y2 O1 7_545 . 86.74(16) no Y2 Y2 O1 7_645 . 146.83(18) no Y2 Y2 O1 7_655 . 38.73(15) no O2 Y2 O4 2_545 . 121.18(17) no O1 Y2 O4 3_545 . 69.3(2) no O2 Y2 O4 4_655 . 121.18(15) no O1 Y2 O4 5_655 . 69.3(2) no O2 Y2 O4 6_555 . 121.18(15) no Y2 Y2 O4 7_545 . 90.000(10) no Y2 Y2 O4 7_645 . 90.000(10) no Y2 Y2 O4 7_655 . 90.000(10) no O1 Y2 O2 3_545 2_545 78.0(2) no O2 Y2 O2 2_545 4_655 95.6(2) no O1 Y2 O2 5_655 2_545 76.9(3) no O2 Y2 O2 2_545 6_555 95.6(2) no Y2 Y2 O2 7_545 2_545 93.67(18) no Y2 Y2 O2 7_645 2_545 39.57(18) no Y2 Y2 O2 7_655 2_545 134.98(16) no O1 Y2 O2 3_545 4_655 169.5(2) no O1 Y2 O1 3_545 5_655 108.2(2) no O1 Y2 O2 3_545 6_555 76.9(2) no Y2 Y2 O1 7_545 3_545 38.73(13) no Y2 Y2 O1 7_645 3_545 86.74(11) no Y2 Y2 O1 7_655 3_545 146.83(15) no O1 Y2 O2 5_655 4_655 78.0(2) no O2 Y2 O2 4_655 6_555 95.6(2) no Y2 Y2 O2 7_545 4_655 134.98(17) no Y2 Y2 O2 7_645 4_655 93.67(15) no Y2 Y2 O2 7_655 4_655 39.57(13) no O1 Y2 O2 5_655 6_555 169.5(3) no Y2 Y2 O1 7_545 5_655 146.83(18) no Y2 Y2 O1 7_645 5_655 38.73(17) no Y2 Y2 O1 7_655 5_655 86.74(16) no Y2 Y2 O2 7_545 6_555 39.57(15) no Y2 Y2 O2 7_645 6_555 134.98(15) no Y2 Y2 O2 7_655 6_555 93.67(15) no Y2 Y2 Y2 7_545 7_645 120.000(10) no Y2 Y2 Y2 7_545 7_655 120.000(10) no Y2 Y2 Y2 7_645 7_655 120.000(10) no O1 Mn1 O2 . . 179.8(4) no O1 Mn1 O3 . . 91.7(5) no O1 Mn1 O4 . . 86.0(4) no O1 Mn1 O4 . 7_655 86.0(4) no O2 Mn1 O3 . . 88.5(5) no O2 Mn1 O4 . . 93.9(4) no O2 Mn1 O4 . 7_655 93.9(4) no O3 Mn1 O4 . . 120.26(16) no O3 Mn1 O4 . 7_655 120.26(16) no O4 Mn1 O4 . 7_655 119.10(17) no Y1 O1 Y2 . . 103.3(2) no Y1 O1 Mn1 . . 128.8(4) no Y1 O1 Y2 . 7_655 103.3(2) no Y2 O1 Mn1 . . 108.0(3) no Y2 O1 Y2 . 7_655 102.5(3) no Y2 O1 Mn1 7_655 . 108.0(3) no Y1 O2 Mn1 2_554 . 102.8(3) no Y2 O2 Mn1 2_554 . 123.2(2) no Y2 O2 Mn1 8_654 . 123.2(2) no Y1 O2 Y2 2_554 2_554 101.3(2) no Y1 O2 Y2 2_554 8_654 101.3(2) no Y2 O2 Y2 2_554 8_654 100.9(3) no Y1 O3 Mn1 2_554 . 96.5(5) no Mn1 O3 Mn1 . 3_555 118.7(2) no Mn1 O3 Mn1 . 5_555 118.7(2) no Y1 O3 Mn1 2_554 3_555 96.5(5) no Y1 O3 Mn1 2_554 5_555 96.5(5) no Mn1 O3 Mn1 3_555 5_555 118.7(2) no Y2 O4 Mn1 . . 96.4(3) no Y2 O4 Mn1 . 3_545 96.4(3) no Y2 O4 Mn1 . 5_655 96.4(3) no Mn1 O4 Mn1 . 3_545 118.79(19) no Mn1 O4 Mn1 . 5_655 118.79(17) no Mn1 O4 Mn1 3_545 5_655 118.79(18) 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 134.8(2) no O4 Y2 O1 Mn1 -4.2(2) no O1 Y2 O4 Mn1 3.65(19) no O3 Mn1 O1 Y1 .00(17) no O3 Mn1 O1 Y2 124.9(2) no O4 Mn1 O1 Y1 -120.22(8) no O4 Mn1 O1 Y2 4.7(2) no O1 Mn1 O4 Y2 -4.2(2) no O2 Mn1 O4 Y2 175.6(2) no O3 Mn1 O4 Y2 -93.8(6) no _cod_database_fobs_code 2011821 _journal_paper_doi 10.1107/S0108270100015663