#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000256.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_4000256 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C2 H3 O5 P Sn' _[local]_cod_chemical_formula_sum_orig 'C2 H3 O5 P1 Sn1' _chemical_formula_weight 256.73 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' 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' _cell_length_a 5.490(2) _cell_length_b 4.890(2) _cell_length_c 21.884(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.505(7) _cell_angle_gamma 90.00 _cell_volume 587.4(4) _cell_formula_units_Z 5 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.903 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 4.567 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2460 _diffrn_reflns_av_R_equivalents 0.0709 _diffrn_reflns_av_sigmaI/netI 0.0512 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 23.40 _reflns_number_total 858 _reflns_number_gt 735 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0111(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 858 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0298 _refine_ls_wR_factor_ref 0.0723 _refine_ls_wR_factor_gt 0.0703 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.81532(8) 0.21899(8) 0.932687(19) 0.0203(3) Uani 1 1 d . . . P1 P 0.4054(3) -0.3090(3) 0.92654(7) 0.0183(4) Uani 1 1 d . . . O1 O 0.6469(7) -0.1641(8) 0.93849(19) 0.0247(10) Uani 1 1 d . . . O2 O 0.4522(7) 0.3834(8) 0.92597(18) 0.0229(10) Uani 1 1 d . . . O3 O 0.1995(8) -0.2334(8) 0.96991(19) 0.0239(11) Uani 1 1 d . . . C1 C 0.2997(13) -0.2097(14) 0.8510(3) 0.0228(15) Uani 1 1 d . . . H1A H 0.173(12) -0.310(12) 0.849(3) 0.020(18) Uiso 1 1 d . . . H1B H 0.270(13) -0.005(16) 0.851(3) 0.05(2) Uiso 1 1 d . . . C2 C 0.4922(15) -0.2690(14) 0.8047(3) 0.0286(17) Uani 1 1 d . . . O4 O 0.6655(10) -0.1186(13) 0.7969(2) 0.0520(15) Uani 1 1 d . . . O5 O 0.4655(9) -0.5061(11) 0.7779(2) 0.0458(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0184(3) 0.0197(3) 0.0231(3) -0.00009(18) 0.0063(2) -0.00279(18) P1 0.0172(9) 0.0167(8) 0.0209(9) -0.0006(6) 0.0019(7) -0.0012(7) O1 0.022(3) 0.019(2) 0.034(3) 0.0001(19) 0.002(2) -0.004(2) O2 0.020(2) 0.016(2) 0.033(2) 0.0017(18) 0.0011(19) 0.0000(19) O3 0.021(3) 0.032(3) 0.018(3) -0.0034(17) 0.003(2) 0.0039(18) C1 0.016(4) 0.027(4) 0.025(4) 0.003(3) 0.004(3) 0.001(3) C2 0.033(5) 0.036(4) 0.017(3) 0.005(3) 0.005(3) 0.004(3) O4 0.046(4) 0.056(4) 0.055(4) 0.000(3) 0.030(3) -0.015(3) O5 0.044(3) 0.050(3) 0.044(3) -0.019(3) 0.013(3) -0.006(3)