#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$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/. 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_2003027 loop_ _publ_author_name 'de Jong, B. H. W. S.' 'Sup\`er, H. T. J.' 'Spek, A. L.' 'Veldman, N.' 'Nachtegaal, G.' 'Fischer, J. C.' _publ_section_title ; Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 568 _journal_page_last 577 _journal_paper_doi 10.1107/S0108768198001062 _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 ; _space_group_IT_number 37 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'C 2 -2c' _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) _computing_publication_material 'PLATON (Spek, 1990)' _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 ? _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_details 'w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1138 _reflns_number_gt 249 _reflns_number_total 261 _reflns_threshold_expression 'I > 2 \s(I)' _cod_data_source_file na0083.cif _cod_data_source_block s737a _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 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_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall 'C 2 -c' _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' 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 Si O2 . . 111.6(2) yes O1 Si O3 . . 112.83(16) yes O1 Si O2 . 2_654 110.0(2) yes O2 Si O3 . . 107.96(17) yes O2 Si O2 . 2_654 105.1(2) yes O2 Si O3 2_654 . 109.0(2) yes Si O2 Si . 2_655 130.2(3) yes Si O3 Si . 8_565 160.7(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si O1 . 1.565(4) yes Si O2 . 1.645(4) yes Si O3 . 1.6027(17) yes Si O2 2_654 1.652(4) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Si Li 3.169(8) 1_455 no Si Li 3.207(8) . no Si O1 3.743(5) 2_554 no Si Li 2.938(13) 2_654 no Si Li 2.957(13) 2_655 no Si Li 3.215(8) 4_675 no Si O2 3.801(4) 7_464 no Si O3 3.495(4) 7_564 no O1 Li 1.927(9) 1_455 no O1 Si 3.743(5) 2_555 no O1 O1 3.100(7) 2_554 no O1 O1 3.100(7) 2_555 no O1 O2 3.211(7) 2_655 no O1 Li 2.815(15) 2_654 no O1 Li 1.981(15) 2_655 no O1 O1 3.183(7) 3_574 no O1 O1 3.183(7) 3_575 no O1 Li 3.314(11) 3_475 no O1 O1 2.889(5) 4_575 no O1 Li 1.950(8) 4_675 no O2 Li 2.037(10) . no O2 O1 3.211(7) 2_654 no O2 Li 3.241(11) 2_655 no O2 Li 3.603(10) 3_575 no O2 Si 3.801(4) 7_565 no O2 O3 2.651(6) 7_565 no O3 Li 3.651(8) 1_455 no O3 Li 3.561(11) 2_655 no O3 O2 2.651(6) 7_464 no O3 Li 3.561(11) 7_465 no O3 Li 3.651(8) 8_665 no Li Si 3.207(8) . no Li Si 3.169(8) 1_655 no Li O1 1.927(9) 1_655 no Li O2 2.037(10) . no Li O3 3.651(8) 1_655 no Li Si 2.957(13) 2_654 no Li Si 2.938(13) 2_655 no Li O1 1.981(15) 2_654 no Li O1 2.815(15) 2_655 no Li O2 3.241(11) 2_654 no Li O3 3.561(11) 2_654 no Li Li 2.966(18) 2_754 no Li Li 2.966(18) 2_755 no Li O1 3.314(11) 3_674 no Li O2 3.603(10) 3_574 no Li Li 2.929(18) 3_574 no Li Li 2.929(18) 3_575 no Li Si 3.215(8) 4_675 no Li O1 1.950(8) 4_675 no Li Li 2.446(11) . no Li O3 3.561(11) 7_564 no Li O3 3.651(8) . 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_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 Si O2 Si . . 2_655 65.5(3) no O3 Si O2 Si . . 2_655 -59.0(3) no O2 Si O2 Si 2_654 . 2_655 -175.3(2) no O1 Si O2 Si . 2_654 2_654 139.3(2) no O2 Si O2 Si . 2_654 2_654 19.0(3) no