#------------------------------------------------------------------------------ #$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/34/2103468.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_2103468 loop_ _publ_author_name 'Gramaccioli, Carlo Maria' 'Pilati, Tullio' 'Demartin, Francesco' _publ_section_title ; Atomic displacement parameters for spessartine Mn~3~Al~2~Si~3~O~12~ and their lattice-dynamical interpretation ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 965 _journal_page_last 969 _journal_paper_doi 10.1107/S0108768102017925 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'Al2 Mn3 O12 Si3' _chemical_formula_weight 495.03 _chemical_name_systematic ; ? ; _space_group_IT_number 230 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-I 4bd 2c 3' _symmetry_space_group_name_H-M 'I a -3 d' _audit_creation_method 'from SDP for Windows version 1.4 ' _cell_angle_alpha 90.0000000 _cell_angle_beta 90.0000000 _cell_angle_gamma 90.0000000 _cell_formula_units_Z 8 _cell_length_a 11.6300(10) _cell_length_b 11.6300(10) _cell_length_c 11.6300(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.09 _cell_measurement_theta_min 12.20 _cell_volume 1573.0(2) _computing_cell_refinement 'CAD4 (Enraf Nonius)' _computing_data_collection 'CAD4 (Enraf Nonius)' _computing_data_reduction 'SDP for Windows' _computing_molecular_graphics 'SDP for Windows' _computing_publication_material 'SDP for Windows' _computing_structure_refinement 'Full-matrix least-squares (SDP for Windows)' _diffrn_ambient_temperature 273 _diffrn_measurement_device 'CAD4 (Enraf Nonius)' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2701 _diffrn_reflns_theta_max 40.00 _diffrn_reflns_theta_min 3.00 _diffrn_standards_interval_time 120 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 5.31 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.703 _exptl_absorpt_correction_type empirical _exptl_crystal_colour orange _exptl_crystal_density_diffrn 4.180 _exptl_crystal_description ' [ENTER SHAPE]' _exptl_crystal_F_000 1912 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.484 _refine_diff_density_min 0.000 _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_method 'secondary Zachariasen' _refine_ls_goodness_of_fit_all 0.652 _refine_ls_goodness_of_fit_obs 0.840 _refine_ls_matrix_type full _refine_ls_number_constraints 20 _refine_ls_number_parameters 40 _refine_ls_number_reflns 259 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.036 _refine_ls_R_factor_obs 0.013 _refine_ls_shift/esd_max 0.034 _refine_ls_shift/esd_mean 0.008 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.016 _reflns_number_observed 289 _reflns_number_total 417 _reflns_observed_criterion 'F~o~ > 2.0 * 3.00 * sigma(F~o~)' _cod_data_source_file av0058.cif _cod_data_source_block I _cod_original_sg_symbol_Hall '-I 4bd 2ab 3' _cod_database_code 2103468 _cod_database_fobs_code 2103468 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/4-y,3/4+x,1/4+z 3/4+y,1/4+x,1/4-z 1/4+y,1/4-x,3/4+z 3/4-y,3/4-x,3/4-z y,z,x 1/2-y,-z,1/2+x 1/2+y,1/2-z,-x -y,1/2+z,1/2-x 1/4-z,3/4+y,1/4+x 3/4-z,3/4-y,3/4-x 1/4+z,1/4-y,3/4+x 3/4+z,1/4+y,1/4-x z,x,y -z,1/2+x,1/2-y 1/2-z,-x,1/2+y 1/2+z,1/2-x,-y 3/4-x,3/4-z,3/4-y 1/4-x,3/4+z,1/4+y 1/4+x,1/4-z,3/4+y 3/4+x,1/4+z,1/4-y -x,-y,-z 1/2-x,1/2+y,z 1/2+x,y,1/2-z x,1/2-y,1/2+z 3/4+y,1/4-x,3/4-z 1/4-y,3/4-x,3/4+z 3/4-y,3/4+x,1/4-z 1/4+y,1/4+x,1/4+z -y,-z,-x 1/2+y,z,1/2-x 1/2-y,1/2+z,x y,1/2-z,1/2+x 3/4+z,1/4-y,3/4-x 1/4+z,1/4+y,1/4+x 3/4-z,3/4+y,1/4-x 1/4-z,3/4-y,3/4+x -z,-x,-y z,1/2-x,1/2+y 1/2+z,x,1/2-y 1/2-z,1/2+x,y 1/4+x,1/4+z,1/4+y 3/4+x,1/4-z,3/4-y 3/4-x,3/4+z,1/4-y 1/4-x,3/4-z,3/4+y 1/2+x,1/2+y,1/2+z x,-y,1/2-z -x,1/2-y,z 1/2-x,y,-z 3/4-y,1/4+x,3/4+z 1/4+y,3/4+x,3/4-z 3/4+y,3/4-x,1/4+z 1/4-y,1/4-x,1/4-z 1/2+y,1/2+z,1/2+x -y,1/2-z,x y,-z,1/2-x 1/2-y,z,-x 3/4-z,1/4+y,3/4+x 1/4-z,1/4-y,1/4-x 3/4+z,3/4-y,1/4+x 1/4+z,3/4+y,3/4-x 1/2+z,1/2+x,1/2+y 1/2-z,x,-y -z,1/2-x,y z,-x,1/2-y 1/4-x,1/4-z,1/4-y 3/4-x,1/4+z,3/4+y 3/4+x,3/4-z,1/4+y 1/4+x,3/4+z,3/4-y 1/2-x,1/2-y,1/2-z -x,y,1/2+z x,1/2+y,-z 1/2+x,-y,z 1/4+y,3/4-x,1/4-z 3/4-y,1/4-x,1/4+z 1/4-y,1/4+x,3/4-z 3/4+y,3/4+x,3/4+z 1/2-y,1/2-z,1/2-x y,1/2+z,-x -y,z,1/2+x 1/2+y,-z,x 1/4+z,3/4-y,1/4-x 3/4+z,3/4+y,3/4+x 1/4-z,1/4+y,3/4-x 3/4-z,1/4-y,1/4+x 1/2-z,1/2-x,1/2-y 1/2+z,-x,y z,1/2+x,-y -z,x,1/2+y 3/4+x,3/4+z,3/4+y 1/4+x,3/4-z,1/4-y 1/4-x,1/4+z,3/4-y 3/4-x,1/4-z,1/4+y 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 Al 0.00443(8) 0.0044000 0.0044000 -0.00030(10) -0.0003000 -0.0003000 Al Mn 0.00476(8) 0.00923(5) 0.0092000 0.0000000 0.0000000 0.00174(8) Mn Si 0.00350(10) 0.00407(9) 0.0041000 0.0000000 0.0000000 0.0000000 Si O 0.0054(2) 0.0062(2) 0.0043(2) 0.0005(2) -0.0005(2) -0.0004(2) 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_occupancy _atom_site_type_symbol Al 0.0000000 0.0000000 0.0000000 0.00414(4) Uani 1.00 Al Mn 0.1250000 0.0000000 0.2500000 0.00832(3) Uani 1.00 Mn Si 0.3750000 0.0000000 0.2500000 0.00389(6) Uani 1.00 Si O 0.03473(5) 0.04789(5) 0.65210(5) 0.00520(10) Uani 1.00 O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mn 0.2950 0.7290 'International Tables Vol IV Table 2.2A' Si 0.0720 0.0710 'International Tables Vol IV Table 2.2A' Al 0.0560 0.0520 'International Tables Vol IV Table 2.2A' O 0.0080 0.0060 'International Tables Vol IV Table 2.2A' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -8 4 -2