#------------------------------------------------------------------------------ #$Date: 2015-02-25 13:01:53 +0000 (Wed, 25 Feb 2015) $ #$Revision: 132410 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104978.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_2104978 loop_ _publ_author_name 'Stone, Kevin H.' 'Turner, Dayna L.' 'Singh, Mayank Pratap' 'Vaid, Thomas P.' 'Stephens, Peter W.' _publ_section_title ; Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction ; _journal_coeditor_code HW5016 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 409 _journal_page_last 415 _journal_volume 67 _journal_year 2011 _chemical_formula_analytical 'C6 H4 S2 Tl2' _chemical_formula_moiety 'Tl 2, (S C6 H2 S)' _chemical_formula_structural 'Tl 2 (S C6 H2 S)' _chemical_formula_sum 'C6 H4 S2 Tl2' _chemical_formula_weight 549.0 _chemical_name_systematic ? _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.798(2) _cell_angle_beta 85.988(2) _cell_angle_gamma 89.219(2) _cell_formula_units_Z 4 _cell_length_a 6.5525(3) _cell_length_b 6.8444(3) _cell_length_c 9.5265(2) _cell_measurement_temperature 298 _cell_volume 404.86(3) _computing_cell_refinement 'TOPAS-Academic (Coelho, 2007)' _computing_data_collection spec _computing_data_reduction 'X16C beamline software' _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Version 2.2; Macrae et al., 2006) ; _computing_publication_material 'publCIF (Westrip, 2009)' _computing_structure_refinement 'TOPAS-Academic (Coelho, 2007)' _computing_structure_solution 'TOPAS-Academic (Coelho, 2007)' _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'Huber diffractometer' _diffrn_radiation_monochromator 'Si (111)' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.698163 _exptl_absorpt_coefficient_mu 37 _pd_block_diffractogram_id Tl2(SC6H4S) _pd_char_colour yellow _pd_char_particle_morphology 'fine powder' _pd_instr_location ; Beamline X16C at the National Synchrotron Light Source, Brookhaven National Laboratory, Upton, New York. ; _pd_meas_2theta_range_inc 0.005 _pd_meas_2theta_range_max 30 _pd_meas_2theta_range_min 2 _pd_meas_number_of_points 5601 _pd_meas_scan_method step _pd_prep_cool_rate 0 _pd_prep_pressure 101.325 _pd_prep_temperature 298 _pd_proc_2theta_range_inc 0.005 _pd_proc_2theta_range_max 30 _pd_proc_2theta_range_min 2 _pd_proc_info_excluded_regions none _pd_proc_ls_background_function ; Chebyshev polynomial with 8 coeffecients plus 1/(2theta) term ; _pd_proc_ls_pref_orient_corr ; none ; _pd_proc_ls_profile_function ; Simple_Axial_Model(width parameter 8.80/300) function with Rp=9999,Rs=300 in TOPAS-Academic ; _pd_proc_ls_prof_R_factor 0.06986 _pd_proc_ls_prof_wR_expected 0.06539 _pd_proc_ls_prof_wR_factor 0.07983 _pd_proc_wavelength 0.698163 _pd_spec_mounting ; Sample was mounted in a thin walled glass capillary of nominal diameter 0.7 mm. ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _pd_spec_size_axial 8 _pd_spec_size_equat 0.7 _pd_spec_size_thick 0.7 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.218 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 57 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 0.0001 _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file hw5016.cif _[local]_cod_data_source_block Tl2SC6H4S _[local]_cod_cif_authors_sg_Hall P-1 _cod_original_cell_volume 404.85(9) _cod_database_code 2104978 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Tl Tl2 0.0132(4) 0.6150(6) 0.6442(4) 0.0385(7) Uiso 1.000 S S1 0.05050 0.06291 -0.34303 0.006(3) Uiso 1.000 C C1 0.02217 0.02761 -0.15058 0.006(3) Uiso 1.000 C C2 -0.11884 0.14282 -0.09585 0.006(3) Uiso 1.000 C C3 -0.14101 0.11521 0.05473 0.006(3) Uiso 1.000 Tl Tl1 0.4572(4) 0.8920(6) 0.3612(3) 0.0385(7) Uiso 1.000 S S1A 0.53129 0.52569 -0.33719 0.006(3) Uiso 1.000 C C1A 0.51373 0.51128 -0.14802 0.006(3) Uiso 1.000 C C2A 0.35925 0.39595 -0.05277 0.006(3) Uiso 1.000 C C3A 0.34552 0.38467 0.09525 0.006(3) Uiso 1.000 H H2 -0.21154 0.25423 -0.17062 0.006(3) Uiso 1.000 H H3 -0.25100 0.20508 0.09742 0.006(3) Uiso 1.000 H H2A 0.24946 0.31479 -0.09393 0.006(3) Uiso 1.000 H H3A 0.22501 0.29471 0.16955 0.006(3) Uiso 1.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source Tl Tl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Tl2 S1 C1 2_565 . 141.47 yes Tl1 S1A C1A 2_665 . 109.38 yes S1 C1 C2 . . 120.00 yes S1 C1 C3 . 2_555 120.00 yes C2 C1 C3 . 2_555 120.00 no C1 C2 C3 . . 120.00 no C1 C3 C2 2_555 . 120.00 no C1 C2 H2 . . 120.00 no C3 C2 H2 . . 120.00 no C2 C3 H3 . . 120.00 no C1 C3 H3 2_555 . 120.00 no S1A C1A C2A . . 120.00 yes S1A C1A C3A . 2_665 120.00 yes C2A C1A C3A . 2_665 120.00 no C1A C2A C3A . . 120.00 no C1A C3A C2A 2_665 . 120.00 no C1A C2A H2A . . 120.00 no C3A C2A H2A . . 120.00 no C2A C3A H3A . . 120.00 no C1A C3A H3A 2_665 . 120.00 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 Tl2 S1 2_565 3.0752 yes Tl1 S1A 2_665 2.9379 yes S1 C1 . 1.7695 yes S1A C1A . 1.7695 yes C1 C3 2_555 1.3845 no C1 C2 . 1.3845 no C2 C3 . 1.3845 no C2 H2 . 1.0800 no C3 H3 . 1.0800 no C1A C2A . 1.3845 no C1A C3A 2_665 1.3845 no C2A C3A . 1.3845 no C2A H2A . 1.0800 no C3A H3A . 1.0800 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Tl1 S1A 3.9216 2_675 no Tl1 S1 3.3483 2_565 no Tl1 S1 3.2321 2_665 no Tl1 C2 3.5408 2_565 no Tl1 C1 3.7868 2_565 no Tl1 C1 3.7908 2_665 no Tl1 C3 3.7466 1_665 no Tl1 Tl2 3.897(4) . no Tl1 S1A 3.2309 1_556 no Tl1 C3A 3.6304 1_565 no Tl2 Tl1 3.897(4) . no Tl2 C2 3.4788 1_556 no Tl2 S1 3.7477 1_556 no Tl2 C2A 3.7206 1_556 no Tl2 S1 3.1193 1_566 no Tl2 S1A 3.2067 1_456 no Tl2 S1A 3.4481 1_556 no Tl2 C1A 3.6622 1_456 no Tl2 C3A 3.2974 2_566 no S1 S1 3.4678 2_554 no S1 Tl1 3.3483 2_565 no S1 Tl1 3.2321 2_665 no S1 Tl2 3.1193 1_544 no S1 Tl2 3.7477 1_554 no S1A Tl1 3.2309 1_554 no S1A Tl2 3.4481 1_554 no S1A Tl2 3.2067 1_654 no S1A S1A 3.2829 2_664 no S1A Tl1 3.9216 2_675 no C1 Tl1 3.7908 2_665 no C1 Tl1 3.7868 2_565 no C1A C2 3.4091 1_655 no C1A Tl2 3.6622 1_654 no C2 C3A 3.5418 2_565 no C2 C1A 3.4091 1_455 no C2 Tl1 3.5408 2_565 no C2 Tl2 3.4788 1_554 no C2A Tl2 3.7206 1_554 no C3 C3A 3.5555 2_565 no C3 Tl1 3.7466 1_445 no C3A Tl2 3.2974 2_566 no C3A C3 3.5555 2_565 no C3A C2 3.5418 2_565 no C3A Tl1 3.6304 1_545 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Tl2 S1 C1 C2 2_565 . . 24.88 no Tl2 S1 C1 C3 2_565 . 2_555 -155.12 no Tl1 S1A C1A C3A 2_665 . 2_665 126.01 no Tl1 S1A C1A C2A 2_665 . . -53.99 no C3 C1 C2 C3 2_555 . . 0.00 no S1 C1 C2 C3 . . . 179.98 no S1 C1 C3 C2 . 2_555 2_555 -179.98 no C2 C1 C3 C2 . 2_555 2_555 0.00 no C1 C2 C3 C1 . . 2_555 0.00 no S1A C1A C2A C3A . . . 180.00 no C3A C1A C2A C3A 2_665 . . -0.02 no S1A C1A C3A C2A . 2_665 2_665 180.00 no C2A C1A C3A C2A . 2_665 2_665 0.02 no C1A C2A C3A C1A . . 2_665 0.00 no _journal_paper_doi 10.1107/S0108768111030692