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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_I _audit_creation_method ; Jana2000 Version : 18/12/2007 STOE X-RED enCIFer 1.2 ; _journal_date_recd_electronic 2008-02-14 _journal_date_accepted 2008-05-27 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2008 _journal_volume 64 _journal_issue 4 _journal_page_first 417 _journal_page_last 425 _journal_paper_doi https://doi.org/10.1107/S0108768108016029 _journal_paper_category FA _journal_coeditor_code SN5068 _publ_contact_author_name 'Lazic, Biljana' _publ_contact_author_address ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_contact_author_email Biljana.Lazic@uibk.ac.at _publ_contact_author_fax '43(512)5072926' _publ_contact_author_phone '43(512)5075502' loop_ _publ_author_name _publ_author_address 'Lazic, Biljana' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Kruger, Hannes' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Kahlenberg, Volker' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Konzett, Jurgen' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Kaindl, Reinhard' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_section_title ;Incommensurate structure of Ca~2~Al~2~O~5~ at high temperatures - structure investigation and Raman spectroscopy ; _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca2 Al2 O5' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 214.12 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Imma(00\g)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,x3,1/2+x4 3 x1,1/2-x2,x3,x4 4 -x1,1/2-x2,x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 x1,-x2,-x3,1/2-x4 7 -x1,1/2+x2,-x3,-x4 8 x1,1/2+x2,-x3,1/2-x4 9 1/2+x1,1/2+x2,1/2+x3,x4 10 1/2-x1,1/2+x2,1/2+x3,1/2+x4 11 1/2+x1,-x2,1/2+x3,x4 12 1/2-x1,-x2,1/2+x3,1/2+x4 13 1/2-x1,1/2-x2,1/2-x3,-x4 14 1/2+x1,1/2-x2,1/2-x3,1/2-x4 15 1/2-x1,x2,1/2-x3,-x4 16 1/2+x1,x2,1/2-x3,1/2-x4 _cell_length_a 5.2699(5) _cell_length_b 14.6984(15) _cell_length_c 5.4196(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 419.80(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3428 _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 30.82 _cell_measurement_temperature 1090(10) _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 0.00000 0.595(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 3.388 _exptl_crystal_density_meas ? _exptl_crystal_F_000 424 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 6 9 -7 0.0400 2 -5 -15 0.0390 -4 -10 -3 0.0410 -6 -11 3 0.0430 -3 3 16 0.0470 3 9 4 0.0580 2 -15 -4 0.0480 -2 15 4 0.0400 -6 8 1 0.0380 1 13 0 0.0370 7 -3 9 0.0630 -4 -13 -3 0.0420 -4 5 -6 0.0400 -1 -1 2 0.0470 7 11 -5 0.0410 -9 -6 -5 0.0430 3 -17 -2 0.0500 4 -9 0 0.0500 8 7 5 0.0610 0 5 1 0.0460 -2 10 1 0.0400 0 -12 1 0.0430 -1 14 -3 0.0420 1 3 -2 0.0370 -2 -7 5 0.0470 -6 8 7 0.0390 1 8 -1 0.0330 11 -1 -14 0.0410 6 -5 -2 0.0480 4 -7 2 0.0570 2 -6 3 0.0530 _exptl_absorpt_coefficient_mu 3.04 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7938 _exptl_absorpt_correction_T_max 0.8340 _diffrn_ambient_temperature 1090(10) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_reflns_number 5551 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_unetI/netI 0.0105 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 29.13 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _reflns_number_total 848 _reflns_number_gt 680 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_gt 0.0659 _refine_ls_wR_factor_ref 0.0677 _refine_ls_goodness_of_fit_ref 3.52 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 848 _refine_ls_number_parameters 43 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0001 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 1.16 _refine_diff_density_min -1.04 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 319 0.039 Sat1 '1st-order satellites' 529 0.154 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.226 0.306 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Al 0.064 0.051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Al Al1 0 0 0.5 0.0267(4) Uani d . 1 . . Al Al2 0.9527(3) 0.25 0.5744(3) 0.0224(4) Uani d . 0.5 . . Ca Ca1 0 0.10837(5) 0.02219(13) 0.0276(2) Uani d . 1 . . O O1 0.75 0.00922(14) 0.75 0.0224(6) Uani d . 1 . . O O2 0 0.14308(17) 0.4457(6) 0.0325(8) Uani d . 1 . . O O3 0.3830(6) 0.25 0.6372(8) 0.0274(11) Uani d . 0.5 . . 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 Al1 0.0159(6) 0.0471(9) 0.0173(7) 0 0 -0.0008(5) Al Al2 0.0278(7) 0.0191(7) 0.0204(7) 0 0.0015(5) 0 Al Ca1 0.0325(4) 0.0230(4) 0.0273(4) 0 0 0.0010(2) Ca O1 0.0185(9) 0.0286(10) 0.0201(11) 0 0.0031(7) 0 O O2 0.0379(14) 0.0262(13) 0.0333(14) 0 0 -0.0081(10) O O3 0.0252(16) 0.0299(19) 0.027(2) 0 -0.0045(13) 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.595 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 Al1x1 Al1 x 1 Al1y1 Al1 y 1 Al1z1 Al1 z 1 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Al1x1 0 -0.0017(3) Al1y1 0 0 Al1z1 0 0 Ca1x1 0.0064(2) -0.00492(19) Ca1y1 0 0 Ca1z1 0 0 O1x1 0 -0.0012(6) O1y1 0.0009(2) 0 O1z1 0 -0.0004(7) O2x1 0.0117(7) 0.0036(7) O2y1 0 0 O2z1 0 0 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Al2 0.1471(13) 0.5 O3 0.6844(13) 0.5