#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000250.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_4000250 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C6 H6 Cl O2 P Sn' _chemical_formula_weight 295.22 _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 5.4767(6) _cell_length_b 8.8106(9) _cell_length_c 9.5219(10) _cell_angle_alpha 104.564(2) _cell_angle_beta 95.440(2) _cell_angle_gamma 99.349(2) _cell_volume 434.34(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.257 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 280 _exptl_absorpt_coefficient_mu 3.378 _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 4406 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 28.18 _reflns_number_total 1943 _reflns_number_gt 1867 _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^)+(0.1000P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1943 _refine_ls_number_parameters 124 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0369 _refine_ls_wR_factor_ref 0.1002 _refine_ls_wR_factor_gt 0.0987 _refine_ls_goodness_of_fit_ref 0.893 _refine_ls_restrained_S_all 0.893 _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 0.28133(3) 0.18460(2) 0.93271(2) 0.02907(14) Uani 1 1 d . . . P1 P 0.85746(15) 0.35441(10) 1.13720(10) 0.0273(2) Uani 1 1 d . . . Cl1 Cl 0.28300(16) 0.04495(10) 1.13438(10) 0.0369(2) Uani 1 1 d . . . O1 O 0.6048(4) 0.3513(3) 1.0543(3) 0.0371(6) Uani 1 1 d . . . O2 O 0.0720(5) 0.3437(3) 1.0484(3) 0.0352(5) Uani 1 1 d . . . C1 C 0.9389(7) 0.5355(4) 1.2814(4) 0.0327(7) Uani 1 1 d . . . C2 C 1.1620(8) 0.6422(5) 1.2936(5) 0.0440(9) Uani 1 1 d . . . C3 C 0.7759(10) 0.5702(6) 1.3862(5) 0.0503(10) Uani 1 1 d . . . C4 C 1.0560(15) 0.8154(6) 1.5091(6) 0.0696(18) Uani 1 1 d . . . C5 C 0.8398(15) 0.7090(8) 1.4997(6) 0.0655(15) Uani 1 1 d . . . C6 C 1.2197(13) 0.7833(6) 1.4072(6) 0.0625(13) Uani 1 1 d . . . H1 H 0.836(12) 0.226(8) 1.197(7) 0.063(16) Uiso 1 1 d . . . H2 H 1.240(13) 0.584(8) 1.227(8) 0.065(17) Uiso 1 1 d . . . H3 H 1.395(13) 0.830(8) 1.419(7) 0.063(17) Uiso 1 1 d . . . H4 H 1.116(18) 0.901(13) 1.592(10) 0.12(3) Uiso 1 1 d . . . H5 H 0.724(19) 0.722(14) 1.518(11) 0.12(4) Uiso 1 1 d . . . H6 H 0.609(14) 0.504(9) 1.377(8) 0.072(19) Uiso 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 0.02605(19) 0.03006(19) 0.02999(19) 0.00578(12) 0.00423(11) 0.00588(11) P1 0.0227(4) 0.0248(4) 0.0358(5) 0.0106(3) 0.0040(3) 0.0046(3) Cl1 0.0343(4) 0.0364(4) 0.0432(5) 0.0155(4) 0.0081(3) 0.0073(3) O1 0.0227(11) 0.0338(12) 0.0534(17) 0.0137(11) -0.0020(11) 0.0031(10) O2 0.0284(11) 0.0284(11) 0.0479(15) 0.0053(10) 0.0099(10) 0.0080(9) C1 0.0371(17) 0.0307(16) 0.0324(16) 0.0106(13) 0.0043(13) 0.0096(14) C2 0.048(2) 0.0361(18) 0.041(2) 0.0081(16) 0.0000(17) -0.0024(17) C3 0.055(3) 0.056(3) 0.041(2) 0.0095(19) 0.014(2) 0.018(2) C4 0.123(5) 0.038(2) 0.041(3) 0.002(2) -0.012(3) 0.022(3) C5 0.095(5) 0.061(3) 0.046(3) 0.007(2) 0.020(3) 0.036(3) C6 0.081(4) 0.037(2) 0.055(3) 0.006(2) -0.011(3) -0.008(2) _cod_database_code 4000250