#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012121.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_2012121 loop_ _publ_author_name 'Bern\`es, Sylvain' 'Trujillo Tovar, Sonia' 'Castellanos R., Mar\'ia A.' _publ_section_title ; A comparison of the X-ray single-crystal structure of Li~3~SbO~4~ with the Rietveld refinement ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 883 _journal_page_last 884 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'Li3 Sb O4' _chemical_formula_moiety 'Li3 Sb O4' _chemical_formula_sum 'Li3 O4 Sb' _chemical_formula_weight 206.57 _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 108.859(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.1456(5) _cell_length_b 6.0794(5) _cell_length_c 5.1291(6) _cell_measurement_reflns_used 44 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 13.75 _cell_measurement_theta_min 4.19 _cell_volume 151.84(3) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXTL-Plus _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXTL-Plus (Sheldrick, 1995)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method 2\q/\w _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0258 _diffrn_reflns_av_sigmaI/netI .0325 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 774 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 3.35 _diffrn_standards_decay_% 1.68 _diffrn_standards_interval_count 48 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 8.900 _exptl_absorpt_correction_T_max .899 _exptl_absorpt_correction_T_min .782 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details 'XSCANS (Fait, 1991)' _exptl_crystal_colour White _exptl_crystal_density_diffrn 4.518 _exptl_crystal_density_meas 4.354 _exptl_crystal_density_method pycnometer _exptl_crystal_description Needle _exptl_crystal_F_000 184 _exptl_crystal_size_max .7 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _refine_diff_density_max .582 _refine_diff_density_min -1.042 _refine_ls_extinction_coef .024(2) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 40 _refine_ls_number_reflns 355 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all .0163 _refine_ls_R_factor_gt .0149 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0110P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0355 _reflns_number_gt 342 _reflns_number_total 355 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1318.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 2/c' _[local]_cod_chemical_formula_sum_orig 'Li3 Sb O4' _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_database_code 2012121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' loop_ _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 _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sb1 .0000 .14338(5) .2500 .00466(15) Uani d S 1 . . Sb O1 .2214(5) .1021(4) -.0036(5) .0077(5) Uani d . 1 . . O O2 -.2455(5) .3591(4) .0231(5) .0083(5) Uani d . 1 . . O Li1 .0000 .6161(15) .2500 .019(2) Uani d S 1 . . Li Li2 -.5000 .1485(15) -.2500 .019(2) Uani d S 1 . . Li Li3 -.5000 .4227(19) .2500 .0194(19) Uani d S 1 . . Li 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 Sb1 .00534(19) .00371(19) .00469(19) .000 .00130(11) .000 O1 .0077(11) .0072(12) .0088(11) -.0005(9) .0034(9) -.0024(8) O2 .0086(11) .0062(11) .0074(11) .0012(9) -.0011(9) .0017(8) Li1 .026(5) .009(5) .019(5) .000 .002(4) .000 Li2 .015(5) .011(4) .030(5) .000 .007(4) .000 Li3 .018(5) .025(5) .020(4) .000 .013(4) .000 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 Sb1 O2 2 1.929(2) no Sb1 O2 . 1.929(2) y Sb1 O1 2 2.003(2) no Sb1 O1 . 2.003(2) y Sb1 O1 3 2.047(2) y Sb1 O1 4_556 2.047(2) no O1 Sb1 3 2.047(2) n O1 Li2 3 2.205(6) n O1 Li1 3_565 2.214(7) n O1 Li2 1_655 2.214(3) n O1 Li3 1_655 2.518(9) n O2 Li2 . 2.032(6) n O2 Li3 . 2.050(3) n O2 Li3 3_465 2.062(8) n O2 Li1 . 2.107(7) n O2 Li1 3_565 2.174(3) n Li1 O2 2 2.107(7) y Li1 O2 4_566 2.174(3) y Li1 O2 3_565 2.174(3) n Li1 O1 4_566 2.214(7) y Li1 O1 3_565 2.214(7) n Li2 O2 2_454 2.032(6) y Li2 O1 4_455 2.205(6) n Li2 O1 3 2.205(6) y Li2 O1 1_455 2.214(3) n Li2 O1 2_554 2.214(3) y Li3 O2 2_455 2.050(3) y Li3 O2 4_566 2.062(8) y Li3 O2 3_465 2.062(8) n Li3 O1 1_455 2.518(9) n Li3 O1 2 2.518(9) y loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sb Sb -.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -.0003 .0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 0 1 2 1 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 O2 Sb1 O2 2 . 94.31(14) n O2 Sb1 O1 2 2 95.31(10) n O2 Sb1 O1 . 2 94.48(10) n O2 Sb1 O1 2 . 94.48(10) n O2 Sb1 O1 . . 95.31(10) n O1 Sb1 O1 2 . 165.59(13) n O2 Sb1 O1 2 3 173.42(10) n O2 Sb1 O1 . 3 89.88(11) n O1 Sb1 O1 2 3 89.41(9) n O1 Sb1 O1 . 3 80.06(11) n O2 Sb1 O1 2 4_556 89.88(11) n O2 Sb1 O1 . 4_556 173.42(10) n O1 Sb1 O1 2 4_556 80.06(11) n O1 Sb1 O1 . 4_556 89.41(9) n O1 Sb1 O1 3 4_556 86.42(13) n Sb1 O1 Sb1 . 3 99.94(11) n Sb1 O1 Li2 . 3 95.82(10) n Sb1 O1 Li2 3 3 89.23(18) n Sb1 O1 Li1 . 3_565 88.73(9) n Sb1 O1 Li1 3 3_565 97.50(18) n Li2 O1 Li1 3 3_565 171.1(2) n Sb1 O1 Li2 . 1_655 164.5(3) n Sb1 O1 Li2 3 1_655 94.26(19) n Li2 O1 Li2 3 1_655 90.4(2) n Li1 O1 Li2 3_565 1_655 83.3(2) n Sb1 O1 Li3 . 1_655 85.17(8) n Sb1 O1 Li3 3 1_655 173.41(15) n Li2 O1 Li3 3 1_655 94.4(3) n Li1 O1 Li3 3_565 1_655 78.3(2) n Li2 O1 Li3 1_655 1_655 80.24(19) n Sb1 O2 Li2 . . 97.9(2) n Sb1 O2 Li3 . . 101.5(2) n Li2 O2 Li3 . . 97.0(2) n Sb1 O2 Li3 . 3_465 174.7(2) n Li2 O2 Li3 . 3_465 79.1(3) n Li3 O2 Li3 . 3_465 83.25(19) n Sb1 O2 Li1 . . 90.7(2) n Li2 O2 Li1 . . 170.2(3) n Li3 O2 Li1 . . 85.7(3) n Li3 O2 Li1 3_465 . 91.9(3) n Sb1 O2 Li1 . 3_565 91.8(2) n Li2 O2 Li1 . 3_565 88.78(18) n Li3 O2 Li1 . 3_565 164.5(4) n Li3 O2 Li1 3_465 3_565 83.77(18) n Li1 O2 Li1 . 3_565 86.3(2) n O2 Li1 O2 . 2 84.3(4) n O2 Li1 O2 . 4_566 92.2(2) n O2 Li1 O2 2 4_566 93.7(2) n O2 Li1 O2 . 3_565 93.7(2) n O2 Li1 O2 2 3_565 92.2(2) n O2 Li1 O2 4_566 3_565 172.1(5) n O2 Li1 O1 . 4_566 174.37(18) n O2 Li1 O1 2 4_566 98.77(10) n O2 Li1 O1 4_566 4_566 83.0(2) n O2 Li1 O1 3_565 4_566 90.9(2) n O2 Li1 O1 . 3_565 98.77(10) n O2 Li1 O1 2 3_565 174.37(18) n O2 Li1 O1 4_566 3_565 90.9(2) n O2 Li1 O1 3_565 3_565 83.0(2) n O1 Li1 O1 4_566 3_565 78.6(3) n O2 Li2 O2 . 2_454 101.9(4) n O2 Li2 O1 . 4_455 173.2(3) n O2 Li2 O1 2_454 4_455 82.97(10) n O2 Li2 O1 . 3 82.97(10) n O2 Li2 O1 2_454 3 173.2(3) n O1 Li2 O1 4_455 3 92.6(3) n O2 Li2 O1 . 1_455 94.52(16) n O2 Li2 O1 2_454 1_455 94.70(16) n O1 Li2 O1 4_455 1_455 80.28(18) n O1 Li2 O1 3 1_455 89.6(2) n O2 Li2 O1 . 2_554 94.70(16) n O2 Li2 O1 2_454 2_554 94.52(16) n O1 Li2 O1 4_455 2_554 89.6(2) n O1 Li2 O1 3 2_554 80.28(18) n O1 Li2 O1 1_455 2_554 165.3(5) n O2 Li3 O2 2_455 . 158.3(6) n O2 Li3 O2 2_455 4_566 96.75(19) n O2 Li3 O2 . 4_566 97.2(2) n O2 Li3 O2 2_455 3_465 97.2(2) n O2 Li3 O2 . 3_465 96.75(19) n O2 Li3 O2 4_566 3_465 99.9(5) n O2 Li3 O1 2_455 1_455 77.6(3) n O2 Li3 O1 . 1_455 85.5(3) n O2 Li3 O1 4_566 1_455 168.4(4) n O2 Li3 O1 3_465 1_455 90.95(12) n O2 Li3 O1 2_455 2 85.5(3) n O2 Li3 O1 . 2 77.6(3) n O2 Li3 O1 4_566 2 90.95(12) n O2 Li3 O1 3_465 2 168.4(4) n O1 Li3 O1 1_455 2 78.6(4) n _journal_paper_doi 10.1107/S0108270101007569