#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019865.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_7019865
loop_
_publ_author_name
'Sankar, Cheriyedath Raj'
'Kuropatwa, Bryan A.'
'Assoud, Abdeljalil'
'Kleinke, Holger'
_publ_section_title
;
 Structures and properties of the ternary thallium chalcogenides
 Tl(2)MQ(3) (M = Zr, Hf; Q = S, Se).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9646
_journal_page_last               9650
_journal_paper_doi               10.1039/c2dt30782k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'S3 Tl2 Zr'
_chemical_formula_weight         596.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9159(10)
_cell_length_b                   3.7651(5)
_cell_length_c                   10.2756(13)
_cell_measurement_temperature    293(2)
_cell_volume                     303.65(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2327
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    55.502
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                850
_reflns_number_total             1007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30782k.txt
_cod_data_source_block           Tl2ZrS3
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7019865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tl1 Tl 0.06374(5) 0.2500 0.66029(4) 0.02600(14) Uani 1 2 d S
Tl2 Tl 0.75009(5) 0.2500 0.00227(3) 0.02429(14) Uani 1 2 d S
Zr1 Zr 0.41111(10) 0.2500 0.33548(7) 0.01063(17) Uani 1 2 d S
S1 S 0.1362(3) 0.2500 0.1927(2) 0.0161(5) Uani 1 2 d S
S2 S 0.4565(3) 0.2500 0.7868(2) 0.0131(4) Uani 1 2 d S
S3 S 0.6888(3) 0.2500 0.51506(19) 0.0105(4) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tl1 0.0263(2) 0.0236(3) 0.0279(2) 0.000 0.00271(16) 0.000
Tl2 0.0291(2) 0.0243(3) 0.01895(18) 0.000 0.00098(14) 0.000
Zr1 0.0111(4) 0.0097(4) 0.0108(3) 0.000 0.0005(3) 0.000
S1 0.0147(10) 0.0161(12) 0.0161(9) 0.000 -0.0035(8) 0.000
S2 0.0162(10) 0.0095(11) 0.0141(9) 0.000 0.0045(8) 0.000
S3 0.0100(9) 0.0108(11) 0.0109(8) 0.000 0.0015(7) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Tl1 S1 77.97(6) 3_556 3_566
S1 Tl1 S3 73.20(5) 3_556 1_455
S1 Tl1 S3 73.20(5) 3_566 1_455
S1 Tl1 Tl1 51.02(3) 3_556 1_545
S1 Tl1 Tl1 128.98(3) 3_566 1_545
S3 Tl1 Tl1 90.0 1_455 1_545
S1 Tl1 Tl1 128.98(3) 3_556 1_565
S1 Tl1 Tl1 51.02(3) 3_566 1_565
S3 Tl1 Tl1 90.0 1_455 1_565
Tl1 Tl1 Tl1 180.00(2) 1_545 1_565
S1 Tl2 S1 78.59(6) 3_655 3_665
S1 Tl2 S2 77.03(5) 3_655 1_554
S1 Tl2 S2 77.03(5) 3_665 1_554
S1 Tl2 Tl2 50.70(3) 3_655 1_545
S1 Tl2 Tl2 129.30(3) 3_665 1_545
S2 Tl2 Tl2 90.0 1_554 1_545
S1 Tl2 Tl2 129.30(3) 3_655 1_565
S1 Tl2 Tl2 50.70(3) 3_665 1_565
S2 Tl2 Tl2 90.0 1_554 1_565
Tl2 Tl2 Tl2 180.000(12) 1_545 1_565
S1 Zr1 S2 95.40(7) . 3_656
S1 Zr1 S2 95.40(7) . 3_666
S2 Zr1 S2 94.59(7) 3_656 3_666
S1 Zr1 S3 92.21(7) . 3_666
S2 Zr1 S3 172.24(7) 3_656 3_666
S2 Zr1 S3 86.18(5) 3_666 3_666
S1 Zr1 S3 92.21(7) . 3_656
S2 Zr1 S3 86.18(5) 3_656 3_656
S2 Zr1 S3 172.24(7) 3_666 3_656
S3 Zr1 S3 92.04(7) 3_666 3_656
S1 Zr1 S3 173.18(8) . .
S2 Zr1 S3 89.22(6) 3_656 .
S2 Zr1 S3 89.22(6) 3_666 .
S3 Zr1 S3 83.07(6) 3_666 .
S3 Zr1 S3 83.07(6) 3_656 .
Zr1 S1 Tl2 94.60(7) . 3_655
Zr1 S1 Tl2 94.60(7) . 3_665
Tl2 S1 Tl2 78.59(6) 3_655 3_665
Zr1 S1 Tl1 100.59(6) . 3_556
Tl2 S1 Tl1 99.684(17) 3_655 3_556
Tl2 S1 Tl1 164.81(8) 3_665 3_556
Zr1 S1 Tl1 100.59(6) . 3_566
Tl2 S1 Tl1 164.81(8) 3_655 3_566
Tl2 S1 Tl1 99.684(17) 3_665 3_566
Tl1 S1 Tl1 77.97(6) 3_556 3_566
Zr1 S2 Zr1 94.59(7) 3_656 3_666
Zr1 S2 Tl2 92.00(6) 3_656 1_556
Zr1 S2 Tl2 92.00(6) 3_666 1_556
Zr1 S3 Zr1 92.04(6) 3_666 3_656
Zr1 S3 Zr1 96.93(6) 3_666 .
Zr1 S3 Zr1 96.93(6) 3_656 .
Zr1 S3 Tl1 93.45(5) 3_666 1_655
Zr1 S3 Tl1 93.45(5) 3_656 1_655
Zr1 S3 Tl1 165.02(8) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 S1 2.9924(18) 3_556
Tl1 S1 2.9924(18) 3_566
Tl1 S3 3.144(2) 1_455
Tl1 Tl1 3.7651(5) 1_545
Tl1 Tl1 3.7651(5) 1_565
Tl2 S1 2.9725(18) 3_655
Tl2 S1 2.9725(18) 3_665
Tl2 S2 2.994(2) 1_554
Tl2 Tl2 3.7651(5) 1_545
Tl2 Tl2 3.7651(5) 1_565
Zr1 S1 2.461(2) .
Zr1 S2 2.5618(15) 3_656
Zr1 S2 2.5618(15) 3_666
Zr1 S3 2.6162(14) 3_666
Zr1 S3 2.6162(14) 3_656
Zr1 S3 2.680(2) .
S1 Tl2 2.9725(18) 3_655
S1 Tl2 2.9725(18) 3_665
S1 Tl1 2.9924(18) 3_556
S1 Tl1 2.9924(18) 3_566
S2 Zr1 2.5618(15) 3_656
S2 Zr1 2.5618(15) 3_666
S2 Tl2 2.994(2) 1_556
S3 Zr1 2.6162(14) 3_666
S3 Zr1 2.6162(14) 3_656
S3 Tl1 3.144(2) 1_655
