#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000251.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_4000251 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C H3 Cl2 O3 P Sn2' _chemical_formula_weight 402.33 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 4.7275(17) _cell_length_b 6.152(2) _cell_length_c 13.632(5) _cell_angle_alpha 81.299(7) _cell_angle_beta 89.052(7) _cell_angle_gamma 89.781(7) _cell_volume 391.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.410 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 364 _exptl_absorpt_coefficient_mu 7.195 _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_reflns_number 2280 _diffrn_reflns_av_R_equivalents 0.1045 _diffrn_reflns_av_sigmaI/netI 0.1061 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 28.30 _reflns_number_total 1675 _reflns_number_gt 1164 _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^)+(0.1102P)^2^+23.1357P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1675 _refine_ls_number_parameters 83 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1209 _refine_ls_R_factor_gt 0.0877 _refine_ls_wR_factor_ref 0.2444 _refine_ls_wR_factor_gt 0.2233 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.000 _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 0.3044(3) 0.0540(3) 0.13442(12) 0.0282(5) Uani 1 1 d . . . Sn2 Sn 0.2797(3) -0.2526(3) 0.42970(11) 0.0242(5) Uani 1 1 d . . . P1 P 0.8166(11) -0.2594(9) 0.2602(4) 0.0235(12) Uani 1 1 d . . . Cl2 Cl 0.2865(14) 0.1609(10) 0.3985(4) 0.0374(14) Uani 1 1 d . . . Cl1 Cl 0.2739(12) -0.2435(10) 0.0278(4) 0.0313(12) Uani 1 1 d . . . O1 O 0.712(3) -0.073(3) 0.1863(11) 0.025(3) Uani 1 1 d . . . O2 O 0.694(4) -0.279(3) 0.3626(12) 0.039(4) Uani 1 1 d . . . O3 O 0.144(3) -0.225(3) 0.2681(12) 0.034(4) Uani 1 1 d . . . C1 C 0.759(5) -0.506(4) 0.2156(17) 0.032(5) Uani 1 1 d . . . H1 H 0.8072 -0.4886 0.1461 0.048 Uiso 1 1 calc R . . H2 H 0.5635 -0.5466 0.2250 0.048 Uiso 1 1 calc R . . H3 H 0.8750 -0.6193 0.2510 0.048 Uiso 1 1 calc R . . 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 0.0273(8) 0.0293(9) 0.0288(9) -0.0060(7) -0.0068(6) 0.0050(6) Sn2 0.0232(8) 0.0323(9) 0.0169(7) -0.0026(6) -0.0016(5) 0.0026(6) P1 0.019(3) 0.029(3) 0.023(3) -0.006(2) -0.004(2) 0.003(2) Cl2 0.052(4) 0.031(3) 0.030(3) -0.006(2) -0.006(3) 0.007(3) Cl1 0.037(3) 0.035(3) 0.023(3) -0.007(2) -0.003(2) 0.000(2) O1 0.022(7) 0.032(8) 0.019(7) 0.000(6) -0.003(6) 0.002(6) O2 0.029(9) 0.070(13) 0.017(8) -0.009(8) -0.007(6) 0.008(8) O3 0.014(7) 0.063(12) 0.027(8) -0.008(8) -0.007(6) 0.005(7) C1 0.019(10) 0.049(15) 0.027(12) -0.002(10) -0.005(9) -0.005(10) _cod_database_code 4000251