#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003027.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003027 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 568 _journal_page_last 577 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'Li2 Si2 O5' _chemical_formula_sum 'Li2 O5 Si2' _chemical_formula_weight 150.05 _chemical_name_systematic ; Lithium Disilicate ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'C 2 -c' _symmetry_space_group_name_H-M 'C c c 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.807(2) _cell_length_b 14.582(7) _cell_length_c 4.773(3) _cell_measurement_reflns_used 10 _cell_measurement_temperature 293 _cell_measurement_theta_max 13 _cell_measurement_theta_min 11 _cell_volume 404.2(3) _diffrn_ambient_temperature 293 _diffrn_measurement_device_type CAD4-T _diffrn_measurement_method \w-2\q-scan _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0639 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 967 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 2.79 _diffrn_standards_decay_% 1 _diffrn_standards_interval_time 60 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 0.78 _exptl_absorpt_correction_T_max 0.991 _exptl_absorpt_correction_T_min 0.789 _exptl_absorpt_correction_type 'analytical (Spek, 1990)' _exptl_absorpt_process_details 'de Meulenaar & Tompa' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.466 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_description 'thin plate' _exptl_crystal_F_000 296 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.012 _refine_diff_density_max 0.818 _refine_diff_density_min -0.579 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_matrix_type full _refine_ls_number_parameters 42 _refine_ls_number_reflns 261 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.130 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0450 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.1138 _reflns_number_gt 249 _reflns_number_total 261 _reflns_threshold_expression 'I > 2 \s(I)' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 ; _cod_database_code 2003027 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2+z x,-y,1/2+z -x,-y,z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,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 Si 0.0058(7) 0.0092(7) 0.0064(7) 0.0002(3) 0.0007(5) 0.0002(6) O1 0.0097(15) 0.0127(15) 0.0090(17) 0.0026(11) 0.0009(11) -0.0013(12) O2 0.0064(15) 0.0172(16) 0.0080(18) -0.0005(12) -0.0012(16) 0.0006(13) O3 0.016(2) 0.0088(18) 0.016(3) -0.0031(18) 0.0000 0.0000 Li 0.012(3) 0.014(3) 0.019(4) -0.005(3) -0.001(4) 0.002(5) 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 Si 0.34480(18) 0.85156(7) 0.50757(16) 0.0071(4) Uani 1.000 O1 0.1703(6) 0.9278(2) 0.5978(11) 0.0105(9) Uani 1.000 O2 0.5924(7) 0.8623(2) 0.6716(9) 0.0105(9) Uani 1.000 O3 0.25000 0.75000 0.5639(12) 0.0136(13) Uani 1.000 Li 0.8484(13) 0.9418(5) 0.510(3) 0.0150(19) Uani 1.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'