#------------------------------------------------------------------------------ #$Date: 2017-01-14 21:12:24 +0000 (Sat, 14 Jan 2017) $ #$Revision: 190524 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012009.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_2012009 loop_ _publ_author_name 'Gustafsson, T.' 'Klintenberg, M.' 'Derenzo, S. E.' 'Weber, M. J.' 'Thomas, J. O.' _publ_section_title ; Lu~2~SiO~5~ by single-crystal X-ray and neutron diffraction ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 668 _journal_page_last 669 _journal_paper_doi 10.1107/S0108270101005352 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Lu2 Si O5' _chemical_formula_structural 'Lu2 Si O5' _chemical_formula_sum 'Lu2 O5 Si' _chemical_formula_weight 458.02 _chemical_name_common 'Lutetium silicate' _chemical_name_systematic 'Dilutetium silicon pentaoxide' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 122.2240(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.2774(7) _cell_length_b 6.6398(4) _cell_length_c 10.2465(6) _cell_measurement_reflns_used 1391 _cell_measurement_temperature 293 _cell_measurement_theta_max 22.5 _cell_measurement_theta_min 1.5 _cell_volume 821.74(8) _computing_cell_refinement 'please provide' _computing_data_collection 'CRYO (ARACOR, 1981)' _computing_data_reduction 'ARACOR (Lundgren, 1983)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'DISTAN (Lundgren, 1983)' _computing_structure_refinement 'DUPALS (Lundgren, 1983)' _computing_structure_solution 'please provide' _diffrn_ambient_temperature 293 _diffrn_measurement_device ARACOR _diffrn_measurement_method '\q/2\q scan b/P/b' _diffrn_radiation_monochromator Cu _diffrn_radiation_probe neutron _diffrn_radiation_source reactor _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.20700 _diffrn_reflns_av_R_equivalents .047 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 999 _diffrn_reflns_theta_max 51.99 _diffrn_reflns_theta_min .00 _diffrn_standards_decay_% .4 _diffrn_standards_interval_count 33 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .16 _exptl_absorpt_correction_T_max .684 _exptl_absorpt_correction_T_min .607 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'ABSSTOE (Lundgren 1983)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 7.36 _exptl_crystal_density_meas ? _exptl_crystal_description prismatic _exptl_crystal_F_000 37.07 _exptl_crystal_size_max 5.6 _exptl_crystal_size_mid 2.8 _exptl_crystal_size_min 2.8 _refine_diff_density_max .089 _refine_diff_density_min -.055 _refine_ls_extinction_coef 'see below' _refine_ls_extinction_method 'B-C type 1 Gaussian anisotropic' _refine_ls_goodness_of_fit_ref 2.91 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 79 _refine_ls_number_reflns 949 _refine_ls_R_factor_all .035 _refine_ls_R_factor_gt .035 _refine_ls_shift/su_max .050 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details '1/\s^2^(F) modified for experimental instability' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .078 _refine_ls_wR_factor_ref .078 _reflns_number_gt 949 _reflns_number_total 961 _reflns_threshold_expression 'Inet > -10\s(Inet)' _cod_data_source_file br1287.cif _cod_data_source_block I _cod_depositor_comments ; Adding proper _atom_site_type_symbol and _atom_site_aniso_type_symbol data item values instead of the placeholder ones ('?'). Antanas Vaitkus, 2017-01-14 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 8 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times). '_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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2012009 _cod_database_fobs_code 2012009 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z -x,y,1/2-z x,-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-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 _atom_site_aniso_type_symbol Lu1 .0032(5) .0065(4) .0060(5) -.0006(2) .0024(4) -.0001(3) Lu Lu2 .0025(5) .0066(4) .0057(5) .0009(2) .0016(4) .0010(3) Lu Si .0012(6) .0054(6) .0048(6) -.0008(3) .0008(5) -.0004(5) Si O1 .0048(5) .0102(5) .0074(5) -.0016(3) -.0005(4) .0039(4) O O2 .0060(5) .0065(5) .0108(5) -.0010(3) .0050(4) .0006(4) O O3 .0029(5) .0122(5) .0085(5) .0010(3) .0031(4) .0018(4) O O4 .0063(5) .0078(5) .0067(5) .0009(3) .0010(4) -.0024(4) O O5 .0039(5) .0084(5) .0068(5) -.0006(3) .0030(4) .0001(4) O 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_calc_flag _atom_site_refinement_flags _atom_site_type_symbol Lu1 .53734(5) .75593(10) .46705(7) .0053(5) Uani ? . Lu Lu2 .14093(5) .37735(10) -.16362(7) .0052(5) Uani ? . Lu Si .31792(8) .59171(15) .19311(12) .0042(7) Uani ? . Si O1 .41117(6) .50618(12) .36201(9) .0093(6) Uani ? . O O2 .38016(7) .78834(12) .17623(10) .0075(6) Uani ? . O O3 .20230(6) .64896(13) .17684(9) .0078(6) Uani ? . O O4 .29842(7) .42890(13) .06298(9) .0082(6) Uani ? . O O5 .01773(6) .40340(12) -.10250(9) .0063(6) Uani ? . O loop_ _atom_type_symbol _atom_type_scat_source Lu 'International Tables for Crystallography, Volume C, Kluwer 1992' Si 'International Tables for Crystallography, Volume C, Kluwer 1992' O 'International Tables for Crystallography, Volume C, Kluwer 1992' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -6 4 0 0 0 -6 -8 0 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Lu1 O1 1_555 1_555 2_666 69.93(4) no 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 Lu1 O1 1_555 1_555 2.2561(10) yes Lu1 O1 1_555 2_666 2.2949(10) yes Lu1 O2 1_555 1_555 2.6163(11) yes Lu1 O2 1_555 5_655 2.3301(10) yes Lu1 O3 1_555 8_565 2.2756(10) yes Lu1 O5 1_555 7_555 2.1598(10) yes Lu1 O5 1_555 8_565 2.3432(10) yes Lu2 O2 1_556 4_566 2.2346(10) yes Lu2 O3 1_556 6_565 2.2350(10) yes Lu2 O4 1_556 1_556 2.2378(10) yes Lu2 O4 1_556 4_556 2.2356(11) yes Lu2 O5 1_556 1_556 2.1652(10) yes Lu2 O5 1_556 5_555 2.2642(10) yes Si O1 1_555 1_555 1.6242(13) yes Si O2 1_555 1_555 1.6395(13) yes Si O3 1_555 1_555 1.6138(12) yes Si O4 1_555 1_555 1.6214(13) yes