#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000044.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_4000044 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _publ_section_title ; Tetrathiafulvalene Derivatives Linking a Dichalcogenolane Ring through the sigma-bond: New Donor Components for Organic Metals ; _chemical_formula_sum 'C12 H10 O S9 ' _chemical_formula_moiety 'C12 H10 O S9 ' _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a ' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y, -z' ' -x, -y, -z' '1/2+x,1/2-y, +z' _cell_length_a 18.593(11) _cell_length_b 9.663(3) _cell_length_c 10.159(3) _cell_angle_alpha 90 _cell_angle_beta 104.79(4) _cell_angle_gamma 90 _cell_volume 1764.7(12) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.6 _cell_measurement_theta_max 27.4 _exptl_crystal_description 'block' _exptl_crystal_colour 'Orange' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.727 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 458.75 _exptl_crystal_F_000 936.00 _exptl_absorpt_coefficient_mu 1.125 _exptl_absorpt_correction_type PSI _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'CAD4' _diffrn_measurement_method 'theta/2theta' _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% -1.55 _diffrn_reflns_number 5712 _reflns_number_total 5693 _reflns_number_gt 1427 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.14099 _diffrn_reflns_av_sigmaI/netI 0.242 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 29.61 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02698 _diffrn_orient_matrix_UB_12 -0.09046 _diffrn_orient_matrix_UB_13 -0.01413 _diffrn_orient_matrix_UB_21 0.04792 _diffrn_orient_matrix_UB_22 -0.04980 _diffrn_orient_matrix_UB_23 0.03849 _diffrn_orient_matrix_UB_31 -0.00837 _diffrn_orient_matrix_UB_32 0.00691 _diffrn_orient_matrix_UB_33 0.09319 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 48 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 40 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 4 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 36 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom S(1) 1.1390(2) -0.6258(3) 1.4311(4) 0.0643(10) 1.000 . Uani d ? S(2) 1.2445(2) -0.4006(3) 1.6509(4) 0.0605(10) 1.000 . Uani d ? S(3) 1.0294(2) -0.3913(3) 1.3561(3) 0.0494(9) 1.000 . Uani d ? S(4) 1.1218(2) -0.1995(3) 1.5514(3) 0.0460(9) 1.000 . Uani d ? S(5) 0.9372(2) -0.1313(3) 1.1934(3) 0.0466(8) 1.000 . Uani d ? S(6) 1.0429(2) 0.0633(3) 1.3683(3) 0.0398(8) 1.000 . Uani d ? S(7) 0.8981(2) 0.0865(3) 0.9658(3) 0.0468(9) 1.000 . Uani d ? S(8) 1.0059(2) 0.2832(3) 1.1391(3) 0.0496(9) 1.000 . Uani d ? S(9) 0.8799(2) 0.5229(4) 1.0644(5) 0.0824(13) 1.000 . Uani d ? O(1) 0.7812(4) 0.3389(6) 0.9257(8) 0.038(2) 1.000 . Uani d ? C(1) 1.1820(7) -0.6614(12) 1.607(1) 0.078(4) 1.000 . Uani d ? C(2) 1.2449(6) -0.5808(12) 1.669(1) 0.061(4) 1.000 . Uani d ? C(3) 1.1177(6) -0.4551(11) 1.4512(12) 0.043(3) 1.000 . Uani d ? C(4) 1.1585(6) -0.3615(9) 1.5381(12) 0.049(3) 1.000 . Uani d ? C(5) 1.0529(5) -0.2184(10) 1.4008(11) 0.035(3) 1.000 . Uani d ? C(6) 1.0182(5) -0.1092(10) 1.3333(11) 0.030(3) 1.000 . Uani d ? C(7) 0.9462(6) 0.0385(10) 1.1323(11) 0.037(3) 1.000 . Uani d ? C(8) 0.9905(5) 0.1237(9) 1.2058(11) 0.033(3) 1.000 . Uani d ? C(9) 0.9212(6) 0.2711(11) 1.0044(11) 0.040(3) 1.000 . Uani d ? C(10) 0.8531(6) 0.3476(13) 1.0416(13) 0.057(4) 1.000 . Uani d ? C(11) 0.7759(10) 0.449(3) 0.862(2) 0.173(10) 1.000 . Uani d ? C(12) 0.8092(8) 0.5746(12) 0.928(2) 0.090(5) 1.000 . Uani d ? H(1) 1.1937 -0.7679 1.6186 0.051 1.000 . Uiso c ? H(1) 1.1411 -0.6439 1.6636 0.051 1.000 . Uiso c ? H(2) 1.2615 -0.6037 1.7735 0.051 1.000 . Uiso c ? H(2) 1.2887 -0.6194 1.6285 0.051 1.000 . Uiso c ? H(9) 0.9306 0.3207 0.9182 0.051 1.000 . Uiso c ? H(10) 0.8411 0.3002 1.1275 0.051 1.000 . Uiso c ? H(11) 0.7185 0.4801 0.8132 0.051 1.000 . Uiso c ? H(11) 0.7985 0.4443 0.7720 0.051 1.000 . Uiso c ? H(12) 0.8306 0.6431 0.8672 0.051 1.000 . Uiso c ? H(12) 0.7700 0.6328 0.9647 0.051 1.000 . Uiso c ?