#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104979.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_2104979 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_paper_doi 10.1107/S0108768111030692 _journal_volume 67 _journal_year 2011 _chemical_formula_analytical 'C6 H4 Se2 Tl2' _chemical_formula_moiety 'Tl 2, (Se C6 H2 Se)' _chemical_formula_structural 'Tl 2 (Se C6 H2 Se)' _chemical_formula_sum 'C6 H4 Se2 Tl2' _chemical_formula_weight 642.8 _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 72.513(2) _cell_angle_beta 84.790(2) _cell_angle_gamma 88.659(3) _cell_formula_units_Z 4 _cell_length_a 6.67438(8) _cell_length_b 6.84998(8) _cell_length_c 9.82649(10) _cell_measurement_temperature 298 _cell_volume 426.725(10) _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 0.699855 _exptl_absorpt_coefficient_mu 43 _pd_block_diffractogram_id Tl2(SeC6H4Se) _pd_char_colour red-orange _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 40 _pd_meas_2theta_range_min 3 _pd_meas_number_of_points 7401 _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 40 _pd_proc_2theta_range_min 3 _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 ; March-Dollase parameter 0.797(1) in (001) direction ; _pd_proc_ls_profile_function ; Simple_Axial_Model(width parameter 6.96/300) function with Rp=9999,Rs=300 in TOPAS-Academic ; _pd_proc_ls_prof_R_factor 0.04908 _pd_proc_ls_prof_wR_expected 0.02022 _pd_proc_ls_prof_wR_factor 0.05632 _pd_proc_wavelength 0.699855 _pd_spec_mounting ; Flat plate geometry on zero-background holder. ; _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _pd_spec_size_axial 8 _pd_spec_size_equat 17 _pd_spec_size_thick 0.5 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.785 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 0.0001 _refine_ls_weighting_scheme sigma _cod_data_source_file hw5016.cif _cod_data_source_block Tl2SeC6H4Se _cod_original_cell_volume 426.723(10) _cod_original_sg_symbol_Hall P-1 _cod_database_code 2104979 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 Tl1 0.4477(3) 0.9039(3) 0.3539(2) 0.0500 Uiso 1.000 Tl Tl2 0.0419(3) 0.5890(3) 0.6465(2) 0.0500 Uiso 1.000 Se Se1 0.06968 0.05017 -0.34935 0.0015(7) Uiso 1.000 Se Se1A 0.54913 0.55701 -0.35070 0.0015(7) Uiso 1.000 C C1 0.03022 0.02176 -0.15151 0.0015(7) Uiso 1.000 C C1A 0.52131 0.52473 -0.15209 0.0015(7) Uiso 1.000 C C2 0.15899 -0.11212 -0.05330 0.0015(7) Uiso 1.000 C C2A 0.38131 0.37526 -0.05822 0.0015(7) Uiso 1.000 C C3 0.12877 -0.13388 0.09821 0.0015(7) Uiso 1.000 C C3A 0.36000 0.35053 0.09387 0.0015(7) Uiso 1.000 H H2 0.27768 -0.19582 -0.09309 0.0015(7) Uiso 1.000 H H2A 0.29270 0.28213 -0.10169 0.0015(7) Uiso 1.000 H H3 0.22490 -0.23382 0.17152 0.0015(7) Uiso 1.000 H H3A 0.25548 0.23894 0.16394 0.0015(7) 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' Se Se '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 Se1 Tl1 Se1A 2_665 2_665 96.33 yes Tl2 Se1 C1 1_544 . 102.20 yes Tl1 Se1 C1 2_665 . 92.41 yes Tl1 Se1 Tl2 2_665 1_544 100.07 yes Tl1 Se1A C1A 2_665 . 101.56 yes Se1 C1 C2 . . 120.00 yes Se1 C1 C3 . 2_555 120.00 yes C2 C1 C3 . 2_555 120.00 no Se1A C1A C2A . . 120.00 yes Se1A C1A C3A . 2_665 120.00 yes C2A C1A C3A . 2_665 120.00 no C1 C2 C3 . . 120.00 no C1A C2A C3A . . 120.00 no C1 C3 C2 2_555 . 120.00 no C1A C3A C2A 2_665 . 120.00 no C1 C2 H2 . . 120.00 no C3 C2 H2 . . 120.00 no C1A C2A H2A . . 120.00 no C3A C2A H2A . . 120.00 no C2 C3 H3 . . 120.00 no C1 C3 H3 2_555 . 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 Tl1 Se1 2_665 3.2388 yes Tl1 Se1A 2_665 3.1664 yes Tl2 Se1 1_566 3.1815 yes Se1 C1 . 1.8891 yes Se1A C1A . 1.8891 yes C1 C2 . 1.4467 no C1 C3 2_555 1.4467 no C1A C2A . 1.4467 no C1A C3A 2_665 1.4467 no C2 C3 . 1.4467 no C2A C3A . 1.4467 no C2 H2 . 1.0800 no C2A H2A . 1.0800 no C3 H3 . 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 Tl2 3.923(3) . no Tl1 Se1 4.0217 1_566 no Tl1 Se1A 3.2660 1_556 no Tl1 C3 3.5070 1_565 no Tl1 C3A 3.4237 1_565 no Tl1 Se1A 3.6839 2_675 no Tl1 C1 3.8545 2_565 no Tl1 Se1 3.4633 2_565 no Tl1 C1A 3.8201 2_675 no Tl2 Se1 3.3408 2_565 no Tl2 C3 3.5010 2_556 no Tl2 C2A 3.7656 1_556 no Tl2 Tl1 3.923(3) . no Tl2 Se1 3.6794 1_556 no Tl2 Se1A 3.2984 1_456 no Tl2 Se1A 3.3895 1_556 no Tl2 C1 3.7940 1_556 no Tl2 C1A 3.8056 1_456 no Tl2 C3A 3.6354 2_566 no Se1 Tl1 4.0217 1_544 no Se1 Tl2 3.6794 1_554 no Se1 Tl1 3.4633 2_565 no Se1 Tl2 3.3408 2_565 no Se1 Se1 3.4433 2_554 no Se1A Tl2 3.2984 1_654 no Se1A Tl1 3.2660 1_554 no Se1A Tl2 3.3895 1_554 no Se1A Tl1 3.6839 2_675 no Se1A Se1A 3.3765 2_664 no C1 Tl2 3.7940 1_554 no C1 Tl1 3.8545 2_565 no C1 C3A 3.5752 2_555 no C1A C3 3.4616 2_655 no C1A Tl1 3.8201 2_675 no C1A Tl2 3.8056 1_654 no C2A Tl2 3.7656 1_554 no C3 Tl1 3.5070 1_545 no C3 Tl2 3.5010 2_556 no C3 C1A 3.4616 2_655 no C3A Tl2 3.6354 2_566 no C3A C1 3.5752 2_555 no C3A Tl1 3.4237 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 Se1 C1 C2 1_544 . . 55.60 no Tl2 Se1 C1 C3 1_544 . 2_555 -124.40 no Tl1 Se1 C1 C2 2_665 . . -45.24 no Tl1 Se1 C1 C3 2_665 . 2_555 134.76 no Tl1 Se1A C1A C2A 2_665 . . -42.83 no Tl1 Se1A C1A C3A 2_665 . 2_665 137.17 no Se1 C1 C2 C3 . . . 180.00 no C3 C1 C2 C3 2_555 . . 0.00 no Se1 C1 C3 C2 . 2_555 2_555 -180.00 no C2 C1 C3 C2 . 2_555 2_555 0.00 no Se1A C1A C2A C3A . . . 180.00 no C3A C1A C2A C3A 2_665 . . 0.00 no Se1A C1A C3A C2A . 2_665 2_665 180.00 no C2A C1A C3A C2A . 2_665 2_665 0.00 no C1 C2 C3 C1 . . 2_555 0.00 no C1A C2A C3A C1A . . 2_665 0.02 no