#------------------------------------------------------------------------------ #$Date: 2015-12-13 00:44:01 +0200 (Sun, 13 Dec 2015) $ #$Revision: 171462 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007430.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007430 loop_ _publ_author_name 'Uzelmeier, Calvin E.' 'Fourmigu\'e, Marc' 'Dunbar, Kim R.' _publ_section_title ; 3,4-Dimethyltetrathiafulvalene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1047 _journal_page_last 1049 _journal_paper_doi 10.1107/S0108270198000894 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac 'C8 H8 S4' _chemical_formula_moiety 'C8 H8 S4' _chemical_formula_sum 'C8 H8 S4' _chemical_formula_weight 232.39 _chemical_name_systematic 3,4-Dimethyltetrathiafulvalene _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 97.13(2) _cell_angle_gamma 90.00(2) _cell_formula_units_Z 4 _cell_length_a 7.425(2) _cell_length_b 9.568(3) _cell_length_c 14.035(4) _cell_measurement_reflns_used 24 _cell_measurement_temperature 163.0(10) _cell_measurement_theta_max 11.78 _cell_measurement_theta_min 2.58 _cell_volume 989.4(5) _diffrn_measured_fraction_theta_full 100 _diffrn_measured_fraction_theta_max 100 _diffrn_measurement_device_type 'Siemens P3/V' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_av_sigmaI/netI 0.0448 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2530 _diffrn_reflns_theta_full 15 _diffrn_reflns_theta_max 23.58 _diffrn_reflns_theta_min 2.58 _diffrn_standards_decay_% -1.2 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.900 _exptl_absorpt_correction_T_max 0.770 _exptl_absorpt_correction_T_min 0.543 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.560 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 480 _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.32 _refine_diff_density_min -0.46 _refine_ls_extinction_coef 0.0081(17) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 1.068 _refine_ls_goodness_of_fit_obs 1.123 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 142 _refine_ls_number_reflns 1481 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_restrained_S_obs 1.068 _refine_ls_R_factor_gt 0.035 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef F^2^ _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.2448P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.093 _reflns_number_observed 1188 _reflns_number_total 1481 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file fr1086.cif _[local]_cod_data_source_block fr1086 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C8 H8 S4' _cod_database_code 2007430 _cod_database_fobs_code 2007430 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .86778(11) -.02023(9) -.11826(6) .0290(3) Uani d . 1 . . S S2 .51317(12) -.03964(9) -.24081(6) .0304(3) Uani d . 1 . . S S3 .69243(10) .20159(9) .02053(6) .0246(3) Uani d . 1 . . S S4 .34139(11) .18357(9) -.10221(6) .0256(3) Uani d . 1 . . S C1 .8481(5) -.1344(4) -.2157(3) .0348(9) Uani d . 1 . . C H1 .939(7) -.181(5) -.223(3) .075(17) Uiso d . 1 . . H C2 .6917(6) -.1425(4) -.2697(3) .0355(9) Uani d . 1 . . C H2 .666(6) -.202(4) -.319(3) .059(14) Uiso d . 1 . . H C3 .6389(4) .0338(3) -.1377(2) .0218(7) Uani d . 1 . . C C4 .5682(4) .1261(3) -.0809(2) .0208(7) Uani d . 1 . . C C5 .5147(4) .3050(3) .0531(2) .0224(7) Uani d . 1 . . C C6 .3552(4) .2963(3) -.0026(2) .0228(7) Uani d . 1 . . C C7 .5580(6) .3930(4) .1414(3) .0320(8) Uani d . 1 . . C H7A .650(7) .343(5) .191(3) .072(15) Uiso d . 1 . . H H7B .472(8) .386(6) .169(4) .080(19) Uiso d . 1 . . H H7C .618(7) .464(6) .129(4) .09(2) Uiso d . 1 . . H C8 .1843(5) .3747(4) .0099(3) .0318(9) Uani d . 1 . . C H8A .082(8) .330(6) -.001(4) .086(19) Uiso d . 1 . . H H8B .151(5) .448(4) -.042(3) .048(11) Uiso d . 1 . . H H8C .196(7) .426(6) .056(4) .09(2) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0207(5) .0356(5) .0313(5) .0056(4) .0052(4) .0017(4) S2 .0303(5) .0343(5) .0256(5) .0003(4) .0000(4) -.0059(4) S3 .0151(4) .0319(5) .0260(5) .0003(3) -.0009(3) -.0043(3) S4 .0163(5) .0323(5) .0272(5) .0024(3) -.0015(3) -.0038(4) C1 .034(2) .035(2) .038(2) .0116(17) .0155(19) .0015(16) C2 .050(3) .0306(19) .028(2) .0038(18) .0135(18) -.0052(17) C3 .0187(17) .0251(16) .0219(15) -.0023(14) .0039(13) .0031(14) C4 .0167(16) .0241(17) .0210(16) -.0025(14) .0005(13) .0024(14) C5 .0198(18) .0225(17) .0254(18) -.0003(13) .0046(14) .0010(13) C6 .0181(17) .0233(17) .0278(17) -.0003(13) .0060(14) .0031(13) C7 .036(2) .031(2) .029(2) -.0036(18) .0068(18) -.0060(16) C8 .023(2) .032(2) .041(2) .0083(17) .0073(17) -.0020(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 S1 C3 94.42(17) yes C2 S2 C3 94.31(17) yes C4 S3 C5 96.14(15) yes C6 S4 C4 95.51(15) yes C2 C1 S1 118.2(3) yes C1 C2 S2 118.7(3) yes C4 C3 S1 122.8(3) no C4 C3 S2 122.9(3) yes S1 C3 S2 114.27(17) yes C3 C4 S3 123.3(3) yes C3 C4 S4 122.8(3) no S3 C4 S4 113.89(17) yes C6 C5 C7 127.0(3) yes C6 C5 S3 116.9(2) yes C7 C5 S3 116.1(3) no C5 C6 C8 126.8(3) yes C5 C6 S4 117.6(2) yes C8 C6 S4 115.6(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C1 . 1.743(4) yes S1 C3 . 1.765(3) yes S2 C2 . 1.739(4) yes S2 C3 . 1.767(3) yes S3 C4 . 1.753(3) yes S3 C5 . 1.755(3) yes S4 C6 . 1.758(3) yes S4 C4 . 1.762(3) yes C1 C2 . 1.308(5) yes C3 C4 . 1.340(4) yes C5 C6 . 1.338(4) yes C5 C7 . 1.500(5) yes C6 C8 . 1.503(5) yes