#------------------------------------------------------------------------------ #$Date: 2017-11-26 03:31:57 +0000 (Sun, 26 Nov 2017) $ #$Revision: 203582 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000045.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_4000045 loop_ _publ_author_name 'Yamada, Jun-ichi' 'Oka, Rika' 'Mangetsu, Takashi' 'Akutsu, Hiroki' 'Nakatsuji, Shin'ichi' 'Nishikawa, Hiroyuki' 'Ikemoto, Isao' 'Kikuchi, Koichi' _publ_section_title ; Tetrathiafulvalene Derivatives Linking a Dichalcogenolane Ring through the \s-Bond: New Donor Components for Organic Metals ; _journal_coden_ASTM CMATEX _journal_issue 5 _journal_name_full 'Chemistry of Materials' _journal_page_first 1770 _journal_page_last 1777 _journal_paper_doi 10.1021/cm000842x _journal_volume 13 _journal_year 2001 _chemical_formula_sum 'C24 H20 As F6 O4 S16' _chemical_formula_weight 1074.50 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source 'International Tables (1974)' _cell_angle_alpha 99.01(2) _cell_angle_beta 90.16(3) _cell_angle_gamma 91.09(2) _cell_formula_units_Z 1 _cell_length_a 5.086(2) _cell_length_b 11.500(3) _cell_length_c 15.080(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 15 _cell_measurement_theta_min 12.5 _cell_volume 871.0(5) _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method omega/theta _diffrn_radiation_type 'Mo K-alpha' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.083 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 5791 _diffrn_reflns_theta_max 28.63 _diffrn_standards_decay_% 5.788 _diffrn_standards_interval_count 205 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.005 _exptl_absorpt_correction_type empirical(PsiScan) _exptl_crystal_colour Black _exptl_crystal_density_diffrn 2.048 _exptl_crystal_description Plate _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.86 _refine_diff_density_min -0.77 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_obs 2.558 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 219 _refine_ls_number_reflns 1962 _refine_ls_R_factor_obs 0.074 _refine_ls_shift/esd_max 0.0076 _refine_ls_shift/esd_mean 0.0003 _refine_ls_structure_factor_coef F^2 _refine_ls_weighting_scheme 'Count statistics' _refine_ls_wR_factor_obs 0.085 _reflns_number_observed 1962 _reflns_number_total 4113 _reflns_observed_criterion refl_observed_if_I_>_3.00_sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 23 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_formula_sum 'C24 H20 O4 S16 As1 F6' _cod_database_code 4000045 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z 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_thermal_displace_type S5 0.9176(6) 0.0525(3) 0.3861(2) 0.031(2) 1.000 Uani S3 0.5380(6) 0.1591(3) 0.5493(2) 0.031(2) 1.000 Uani S4 0.7497(6) 0.3959(3) 0.5412(2) 0.033(2) 1.000 Uani S8 1.5137(6) 0.1930(3) 0.2316(2) 0.031(2) 1.000 Uani S7 1.2832(7) -0.0477(3) 0.2312(2) 0.036(2) 1.000 Uani S6 1.1361(6) 0.2923(3) 0.3817(2) 0.033(2) 1.000 Uani As1 1.2547(7) 0.5518(3) 0.0456(3) 0.077(2) 0.500 Uani S1 0.1603(7) 0.2396(3) 0.6946(3) 0.045(2) 1.000 Uani S2 0.4226(8) 0.5156(3) 0.6849(3) 0.053(2) 1.000 Uani O2 1.3927(16) 0.1331(7) 0.0256(6) 0.038(5) 1.000 Uani O1 1.0220(16) 0.1227(8) 0.1063(6) 0.046(5) 1.000 Uani C3 0.406(2) 0.275(1) 0.622(1) 0.030(6) 1.000 Uani C9 1.432(2) 0.054(1) 0.161(1) 0.028(5) 1.000 Uani C8 1.262(2) 0.177(1) 0.307(1) 0.028(6) 1.000 Uani C5 0.754(2) 0.246(1) 0.498(1) 0.026(5) 1.000 Uani C6 0.917(2) 0.202(1) 0.430(1) 0.027(6) 1.000 Uani C4 0.503(2) 0.384(1) 0.620(1) 0.030(6) 1.000 Uani C10 1.258(2) 0.066(1) 0.083(1) 0.036(6) 1.000 Uani C12 1.216(3) 0.216(1) 0.000(1) 0.051(8) 1.000 Uani C7 1.158(2) 0.069(1) 0.307(1) 0.033(6) 1.000 Uani C2 0.222(4) 0.472(1) 0.772(1) 0.07(1) 1.000 Uani C11 1.028(3) 0.234(1) 0.079(1) 0.054(9) 1.000 Uani C1 0.233(5) 0.349(1) 0.787(1) 0.08(1) 1.000 Uani H1A 0.40492 0.33559 0.80924 0.7(6) 1.000 Uiso H1B 0.10552 0.34039 0.83234 0.09(6) 1.000 Uiso H2A 0.04327 0.48843 0.75903 0.5(3) 1.000 Uiso H2B 0.27587 0.52043 0.82693 0.14(9) 1.000 Uiso H9 1.58842 0.02043 0.13322 0.07(5) 1.000 Uiso H10 1.22246 -0.01144 0.05131 0.04(4) 1.000 Uiso H12A 1.12460 0.18435 -0.05468 0.04(4) 1.000 Uiso H12B 1.30500 0.28815 -0.00848 0.03(3) 1.000 Uiso H11A 1.09560 0.29380 0.12570 0.09(6) 1.000 Uiso H11B 0.85620 0.25610 0.06170 0.05(5) 1.000 Uiso loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 3 -1 -5 6 -4 6 -3 -6