#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/68/2006833.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_2006833 loop_ _publ_author_name 'Satto, Christine' 'Millet, Patrice' 'Galy, Jean' _publ_contact_author ; Dr. Patrice Millet C.E.M.E.S. - C.N.R.S. 29 rue Jeanne Marvig BP 4347 31055 Toulouse Cedex France ; _publ_section_title ; Lithium Vanadium Metasilicate, LiVSi~2~O~6~ ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1727 _journal_page_last 1728 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac 'Li1 V1 Si2 O6' _chemical_formula_moiety ' C0 H0 V1 Si2 O6 Li1 ' _chemical_formula_sum 'Li O6 Si2 V' _chemical_formula_weight 210.04 _chemical_name_systematic ; vanadium lithium metasilicate ; _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' _audit_creation_method CRYSTALS _cell_angle_alpha 90.000 _cell_angle_beta 109.69(3) _cell_angle_gamma 90.000 _cell_formula_units_Z 4.00 _cell_length_a 9.634(4) _cell_length_b 8.586(2) _cell_length_c 5.304(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 19.30 _cell_measurement_theta_min 3.25 _cell_volume 413.1(3) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)' _computing_data_reduction 'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'CRYSTALS ' _computing_structure_refinement CRYSTALS _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device ' Enraf-nonius CAD4 ' _diffrn_measurement_method 2\q/\w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.01 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1190 _diffrn_reflns_theta_max 28.00 _diffrn_reflns_theta_min 1.00 _diffrn_standards_decay_% 0.4 _diffrn_standards_interval_count ' 3 every 200' _diffrn_standards_interval_time '3 every 60' _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 2.84 _exptl_absorpt_correction_T_max 0.893 _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '\y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour ' translucent pale green ' _exptl_crystal_density_diffrn 3.38 _exptl_crystal_description 'parallelepiped ' _exptl_crystal_F_000 409.78 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.37 _refine_diff_density_min -0.58 _refine_ls_extinction_coef 4.7(8) _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs 1.0784 _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 427 _refine_ls_R_factor_obs .0189 _refine_ls_shift/esd_max 0.000512 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; Weights: Chebychev polynomial (Carruthers & Watkin, 1979) ; _refine_ls_wR_factor_obs .0162 _reflns_number_observed 427 _reflns_number_total 481 _reflns_observed_criterion >3\s(I) _[local]_cod_data_source_file jz1217.cif _[local]_cod_data_source_block CRYSTALS_cif _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_cif_authors_sg_Hall '-C 2yc ' _[local]_cod_chemical_formula_sum_orig 'Li1 O6 Si2 V1' _cod_depositor_comments ; 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. 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 '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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 413.1(2) _cod_database_code 2006833 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 V1 .0041(2) .0034(2) .0053(2) .0000 .00160(10) .0000 Si1 .0044(2) .0046(2) .0053(2) -.00070(10) .0016(2) -.00030(10) O1 .0048(5) .0060(5) .0066(5) .0010(4) .0014(4) .0000(4) O2 .0101(6) .0079(6) .0115(6) -.0030(4) .0047(5) -.0013(4) O3 .0068(6) .0142(6) .0086(5) .0000(5) .0026(4) -.0041(5) Li1 .019(2) .016(2) .016(2) .0000 .006(2) .0000 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 V1 .0000 .09408(4) .2500 .0042 Uani 1.0000 Si1 .20309(5) .40936(5) .23099(9) .0047 Uani 1.0000 O1 -.11680(10) .08640(10) -.1559(2) .0058 Uani 1.0000 O2 .13110(10) .24030(10) .1729(3) .0090 Uani 1.0000 O3 .14430(10) .5026(2) .4418(2) .0089 Uani 1.0000 Li1 .0000 .7343(6) .2500 .0169 Uani 1.0000 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 V1 O1 . . 2.0670(10) yes V1 O1 . 2_555 2.0720(10) yes V1 O1 . 5_555 2.0670(10) no V1 O1 . 6_555 2.0720(10) no V1 O2 . . 1.9200(10) yes V1 O2 . 5_555 1.9200(10) no Si1 O1 . 8_555 1.6340(10) yes Si1 O2 . . 1.5930(10) yes Si1 O3 . . 1.6250(10) yes Si1 O3 . 6_564 1.6310(10) yes Li1 O1 . 6_565 2.065(4) yes Li1 O1 . 2_565 2.065(4) no Li1 O2 . 6_565 2.1840(10) yes Li1 O2 . 2_565 2.1840(10) no Li1 O3 . . 2.444(4) yes Li1 O3 . 5_555 2.444(4) no V1 V1 . 2_555 3.1050(10) yes Si1 Si1 . 6_565 3.0750(10) yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Li ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2B 'Si ' 0.0720 0.0710 International_Tables_Vol_IV_Table_2.2B 'V ' 0.2670 0.5300 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 International_Tables_Vol_IV_Table_2.2B 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 V1 O1 . 2_555 82.79(5) no O1 V1 O1 . 5_555 176.33(7) no O1 V1 O1 2_555 5_555 94.45(4) no O1 V1 O1 . 6_555 94.45(4) no O1 V1 O1 2_555 6_555 83.24(7) no O1 V1 O1 5_555 6_555 82.79(5) no O1 V1 O2 . . 88.03(5) no O1 V1 O2 2_555 . 89.32(5) no O1 V1 O2 5_555 . 94.38(5) no O1 V1 O2 6_555 . 171.78(5) no O1 V1 O2 . 5_555 94.38(5) no O1 V1 O2 2_555 5_555 171.78(5) no O1 V1 O2 5_555 5_555 88.03(5) no O1 V1 O2 6_555 5_555 89.32(5) no O2 V1 O2 . 5_555 98.34(5) no O2 Si1 O3 . . 110.61(4) no O2 Si1 O3 . 6_564 104.46(5) no O2 Si1 O1 . 8_555 115.49(4) no O3 Si1 O3 . 6_564 109.14(5) no O3 Si1 O1 . 8_555 108.04(5) no O3 Si1 O1 6_564 8_555 108.92(4) no