#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011793.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_2011793 loop_ _publ_author_name 'Yang, Shoufeng' 'Zavalij, Peter Y.' 'Whittingham, M. Stanley' _publ_section_title ; Li~2~Sn(OH)~6~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 228 _journal_page_last 229 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'Li2 Sn (O H)6' _chemical_formula_structural 'Li2 Sn (O H)6' _chemical_formula_sum 'H6 Li2 O6 Sn' _chemical_formula_weight 234.62 _chemical_name_common 'Lithium tin hydroxide' _chemical_name_systematic ; Dilithium tin(VI) hexahydroxide ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 96.596(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.1640(6) _cell_length_b 5.4013(7) _cell_length_c 9.2982(11) _cell_measurement_reflns_used 929 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 57 _cell_measurement_theta_min 8 _cell_volume 257.63(5) _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997) and ATOMS (Dowty, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .93 _diffrn_measured_fraction_theta_max .93 _diffrn_measurement_device_type 'Bruker SMART Apex CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .033 _diffrn_reflns_av_sigmaI/netI .029 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1511 _diffrn_reflns_theta_full 28.79 _diffrn_reflns_theta_max 28.79 _diffrn_reflns_theta_min 4.32 _diffrn_standards_decay_% .001 _exptl_absorpt_coefficient_mu 4.90 _exptl_absorpt_correction_T_max .75 _exptl_absorpt_correction_T_min .65 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.024 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 220 _exptl_crystal_size_max .12 _exptl_crystal_size_mid .08 _exptl_crystal_size_min .06 _refine_diff_density_max .85 _refine_diff_density_min -.50 _refine_ls_extinction_coef .0132(18) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 617 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all .019 _refine_ls_R_factor_gt .017 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .041 _reflns_number_gt 547 _reflns_number_total 617 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1309.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_database_code 2011793 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 Sn 0 0.5 0.5 .00939(13) Uani d S 1 . . Sn O1 .2180(4) 0.6013(4) 0.3381(2) .0141(4) Uani d . 1 . . O O2 .2822(4) 0.2304(4) 0.5395(2) .0152(4) Uani d . 1 . . O O3 .2221(4) 0.7324(3) 0.6360(2) .0146(4) Uani d . 1 . . O Li .0964(9) 0.7626(9) 0.1589(5) .0192(10) Uani d . 1 . . Li H1 .318(7) 0.659(7) 0.367(4) .024(11) Uiso d . 1 . . H H2 .246(6) 0.122(6) 0.547(4) .011(10) Uiso d . 1 . . H H3 .183(6) 0.747(6) 0.707(4) .026(10) Uiso d . 1 . . H 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 Sn .00971(17) .00941(17) .00917(17) .00009(8) .00158(9) .00036(8) O1 .0136(10) .0166(11) .0124(9) -.0030(9) .0024(8) .0012(8) O2 .0162(10) .0087(10) .0208(11) .0009(8) .0023(8) .0023(9) O3 .0164(10) .0165(10) .0114(10) -.0036(7) .0035(7) -.0036(8) Li .014(2) .023(2) .021(2) -.0016(19) .0027(18) .002(2) 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 Sn O3 . 2.0388(19) yes Sn O3 3_566 2.0388(19) n Sn O1 . 2.055(2) yes Sn O1 3_566 2.055(2) n Sn O2 . 2.063(2) yes Sn O2 3_566 2.063(2) n O1 Li . 1.920(5) ? O1 Li 2_545 2.064(5) ? O2 Li 2_545 2.023(5) ? O3 Li 4_676 1.921(5) ? Li O1 . 1.920(5) yes Li O3 4_575 1.921(5) yes Li O2 2 2.023(5) yes Li O1 2 2.064(5) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -.0003 .0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 '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' Sn Sn -.6537 1.4246 '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 O3 Sn O3 3_566 . 180.0 O3 Sn O1 3_566 . 91.49(8) O3 Sn O1 . . 88.51(8) O3 Sn O1 3_566 3_566 88.51(8) O3 Sn O1 . 3_566 91.49(8) O1 Sn O1 . 3_566 180.0000(10) O3 Sn O2 3_566 . 90.65(8) O3 Sn O2 . . 89.35(8) O1 Sn O2 . . 83.30(8) O1 Sn O2 3_566 . 96.70(8) O3 Sn O2 3_566 3_566 89.35(8) O3 Sn O2 . 3_566 90.65(8) O1 Sn O2 . 3_566 96.70(8) O1 Sn O2 3_566 3_566 83.30(8) O2 Sn O2 . 3_566 180.0000(10) Li O1 Sn . . 127.19(17) Li O1 Li . 2_545 121.24(17) Sn O1 Li . 2_545 92.68(15) Li O2 Sn 2_545 . 93.63(16) Li O3 Sn 4_676 . 124.39(18) O1 Li O3 . 4_575 109.1(2) O1 Li O2 . 2 130.3(3) O3 Li O2 4_575 2 108.3(2) O1 Li O1 . 2 106.6(2) O3 Li O1 4_575 2 116.7(3) O2 Li O1 2 2 84.05(19) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1 H1 O2 3_666 .64(4) 2.23(4) 2.847(3) 165(4) O2 H2 O3 1_545 .62(3) 2.27(3) 2.864(3) 161(4) O3 H3 O2 2_556 .72(4) 2.34(4) 3.020(3) 158(3) _cod_database_fobs_code 2011793