#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000293.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_4000293 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_name_common '(5FPEA NEA) tin(II) tetraiodide' _chemical_formula_sum 'C20 H21 F5 I4 N2 Sn' _chemical_formula_weight 1010.68 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 37.040(7) _cell_length_b 6.1608(12) _cell_length_c 12.345(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.84(3) _cell_angle_gamma 90.00 _cell_volume 2757.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'thin plate' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.435 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1848 _exptl_absorpt_coefficient_mu 5.451 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'SADABS' _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 13809 _diffrn_reflns_av_R_equivalents 0.0141 _diffrn_reflns_av_sigmaI/netI 0.0119 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 27.53 _reflns_number_total 3153 _reflns_number_gt 2568 _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^)+(0.0000P)^2^+101.4133P] 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 0.00057(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3153 _refine_ls_number_parameters 205 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.1255 _refine_ls_wR_factor_gt 0.1225 _refine_ls_goodness_of_fit_ref 1.235 _refine_ls_restrained_S_all 1.235 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 Sn Sn 0.0000 0.00320(17) 0.2500 0.0442(3) Uani 1 2 d S . . I1 I -0.087791(18) 0.00667(14) 0.18889(6) 0.0498(2) Uani 1 1 d . . . I3 I 0.00021(5) 0.1131(2) 0.49862(12) 0.0432(3) Uani 0.50 1 d P . . I2 I -0.00018(4) 0.4994(2) 0.19338(11) 0.0442(3) Uani 0.50 1 d P . . N1A N -0.0737(5) 0.505(3) 0.0388(14) 0.047(4) Uani 0.50 1 d P . . N1C N 0.0728(5) 0.322(3) 0.5464(17) 0.050(5) Uani 0.50 1 d P . . C1 C 0.0896(4) 0.4653(19) 0.0627(16) 0.083(5) Uani 1 1 d . . . C2 C -0.1289(4) 0.454(2) 0.3914(12) 0.072(4) Uani 1 1 d . . . C3 C -0.1548(4) 0.397(2) -0.0572(10) 0.064(4) Uani 1 1 d . . . C4 C -0.1670(3) 0.458(2) 0.0352(11) 0.061(3) Uani 1 1 d . . . C5 C -0.1907(3) 0.334(3) 0.0819(11) 0.063(4) Uani 1 1 d . . . C6 C -0.2014(3) 0.128(3) 0.0322(12) 0.068(4) Uani 1 1 d . . . C7 C -0.1883(5) 0.063(3) -0.0586(13) 0.089(6) Uani 1 1 d . . . C8 C -0.1653(5) 0.204(3) -0.1026(12) 0.079(5) Uani 1 1 d . . . C9 C -0.2247(14) -0.071(6) 0.077(4) 0.073(13) Uani 0.50 1 d P . . C12 C -0.2068(13) 0.424(7) 0.159(3) 0.046(8) Uani 0.50 1 d P . . C11 C -0.2292(7) 0.273(5) 0.2035(19) 0.061(7) Uani 0.50 1 d P . . C10 C -0.2371(7) 0.073(4) 0.160(2) 0.050(6) Uani 0.50 1 d P . . F1 F -0.1571(4) 0.624(3) 0.0937(13) 0.074(4) Uani 0.50 1 d P . . F2 F -0.2006(7) 0.376(5) 0.1890(17) 0.069(7) Uani 0.50 1 d P . . F3 F -0.2257(7) 0.019(3) 0.089(3) 0.081(9) Uani 0.50 1 d P . . F4 F -0.2040(5) -0.139(3) -0.0953(16) 0.086(5) Uani 0.50 1 d P . . F5 F -0.1611(4) 0.105(3) -0.1852(13) 0.075(5) Uani 0.50 1 d P . . 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 Sn 0.0789(7) 0.0277(5) 0.0280(4) 0.000 0.0154(4) 0.000 I1 0.0404(4) 0.0600(5) 0.0499(4) 0.0063(4) 0.0113(3) -0.0009(4) I3 0.0554(7) 0.0480(7) 0.0288(5) -0.0030(6) 0.0148(5) -0.0088(7) I2 0.0566(8) 0.0272(6) 0.0468(7) -0.0008(6) 0.0057(6) -0.0017(6) N1A 0.054(10) 0.043(9) 0.039(9) 0.001(9) 0.002(7) -0.015(10) N1C 0.055(11) 0.031(9) 0.072(13) 0.004(9) 0.032(10) 0.003(8) C1 0.072(9) 0.021(6) 0.155(16) 0.022(7) 0.025(10) 0.006(6) C2 0.065(8) 0.066(9) 0.079(9) -0.015(7) 0.003(7) -0.024(7) C3 0.056(7) 0.075(9) 0.052(7) -0.006(7) -0.012(6) 0.027(7) C4 0.046(6) 0.058(8) 0.069(8) -0.019(6) -0.009(6) 0.017(6) C5 0.034(6) 0.083(10) 0.068(8) -0.018(7) -0.002(5) 0.010(6) C6 0.044(7) 0.079(10) 0.071(9) -0.002(8) -0.011(6) 0.014(7) C7 0.098(12) 0.085(12) 0.063(9) -0.025(8) -0.031(8) 0.046(10) C8 0.091(11) 0.077(11) 0.056(8) -0.002(8) -0.014(8) 0.045(9) C9 0.08(2) 0.05(2) 0.10(3) 0.01(2) 0.04(2) -0.02(2) C12 0.046(15) 0.056(16) 0.026(17) 0.004(12) -0.016(12) 0.023(12) C11 0.059(15) 0.09(2) 0.041(12) 0.024(13) 0.012(11) 0.034(15) C10 0.052(14) 0.035(12) 0.064(16) 0.007(12) 0.016(12) -0.002(10) F1 0.077(10) 0.069(10) 0.071(10) -0.025(8) 0.005(8) -0.008(9) F2 0.050(14) 0.13(2) 0.030(11) 0.000(11) 0.003(9) 0.005(13) F3 0.056(11) 0.036(13) 0.130(19) 0.044(14) -0.030(11) -0.031(11) F4 0.077(11) 0.055(9) 0.115(14) -0.023(10) -0.006(10) 0.020(9) F5 0.079(10) 0.084(11) 0.071(9) -0.019(9) 0.041(8) 0.006(9) _cod_database_code 4000293