#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103631.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_7103631
loop_
_publ_author_name
'Hill, Nicholas J.'
'Levason, William'
'Light, Mark E.'
'Reid, Gillian'
_publ_section_title
;
 Synthesis and structural features of the first thallium(I) selenoether
 derivatives
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              110
_journal_page_last               111
_journal_paper_doi               10.1039/b209729j
_journal_year                    2003
_chemical_compound_source        MeCN
_chemical_formula_moiety         '[Tl{MeSe(CH2)2SeMe}]PF6'
_chemical_formula_sum            'C4 H10 F6 P Se2 Tl'
_chemical_formula_weight         565.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.311(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3370(2)
_cell_length_b                   9.0243(3)
_cell_length_c                   17.8221(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1179.06(5)
_computing_cell_refinement       'Nonius Kappa CCD Diffractometer Control'
_computing_data_collection       'Nonius Kappa CCD Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      120.0(1)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'mercury CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03856
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4352
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.028
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.185
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.79
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.648
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0380
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                2271
_reflns_number_total             2828
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            b209729j.txt
_cod_data_source_block           Template_texray.inf
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C4 H10 F6 P Se2 Tl '
_cod_database_code               7103631
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+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_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Tl(1) 0.08009(3) 0.06813(3) 0.347386(11) 0.01455(7) 1.000 . Uani d ?
Se(1) -0.18303(8) -0.13336(7) 0.47175(3) 0.0147(2) 1.000 . Uani d ?
Se(2) -0.66345(8) -0.20670(7) 0.29408(3) 0.0175(2) 1.000 . Uani d ?
P(1) 0.1377(2) 0.2053(2) 0.85455(8) 0.0136(4) 1.000 . Uani d ?
F(1) 0.0792(6) 0.0772(4) 0.9101(2) 0.0311(12) 1.000 . Uani d ?
F(2) 0.2245(5) 0.2974(4) 0.9241(2) 0.0237(10) 1.000 . Uani d ?
F(3) 0.3309(5) 0.1272(4) 0.8445(2) 0.0233(10) 1.000 . Uani d ?
F(4) 0.1953(5) 0.3345(5) 0.7990(2) 0.0281(11) 1.000 . Uani d ?
F(5) 0.0532(5) 0.1137(5) 0.7841(2) 0.0309(11) 1.000 . Uani d ?
F(6) -0.0542(5) 0.2854(5) 0.8640(2) 0.0259(10) 1.000 . Uani d ?
C(1) -0.1473(9) -0.3402(8) 0.4964(3) 0.023(2) 1.000 . Uani d ?
C(2) -0.4296(8) -0.1476(7) 0.4260(3) 0.016(2) 1.000 . Uani d ?
C(3) -0.4222(8) -0.2079(7) 0.3469(3) 0.016(2) 1.000 . Uani d ?
C(4) -0.7885(9) -0.3545(9) 0.3531(4) 0.030(2) 1.000 . Uani d ?
H(1) -0.1464 -0.3535 0.5492 0.028 1.000 . Uiso c ?
H(2) -0.2422 -0.3980 0.4734 0.028 1.000 . Uiso c ?
H(3) -0.0328 -0.3731 0.4783 0.028 1.000 . Uiso c ?
H(4) -0.5029 -0.2106 0.4557 0.019 1.000 . Uiso c ?
H(5) -0.4850 -0.0511 0.4244 0.019 1.000 . Uiso c ?
H(6) -0.3774 -0.3083 0.3497 0.019 1.000 . Uiso c ?
H(7) -0.3385 -0.1507 0.3196 0.019 1.000 . Uiso c ?
H(8) -0.8043 -0.3179 0.4029 0.037 1.000 . Uiso c ?
H(9) -0.9032 -0.3780 0.3306 0.037 1.000 . Uiso c ?
H(10) -0.7158 -0.4431 0.3571 0.037 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 16 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 24 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 4 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Se 0 8 -0.178 2.223
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Tl 0 4 -3.556 9.659
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se(1) Tl(1) Se(1) 65.75(2) . . 3_556 ?
Se(1) Tl(1) Se(2) 157.24(2) . . 1_655 ?
Se(1) Tl(1) Se(2) 97.36(2) . . 2 ?
Se(1) Tl(1) F(2) 56.80(8) . . 4_454 ?
Se(1) Tl(1) F(4) 78.52(9) . . 4_454 ?
Se(1) Tl(1) F(5) 92.28(10) . . 3_556 ?
Se(1) Tl(1) F(6) 132.87(9) . . 4_454 ?
Se(1) Tl(1) Se(2) 125.86(2) 3_556 3_556 3_556 ?
Se(1) Tl(1) Se(2) 107.68(2) 3_556 3_556 3_556 ?
Se(1) Tl(1) F(2) 71.31(8) 3_556 3_556 3_556 ?
Se(1) Tl(1) F(4) 113.18(8) 3_556 3_556 3_556 ?
Se(1) Tl(1) F(5) 155.26(11) 3_556 3_556 3_556 ?
Se(1) Tl(1) F(6) 70.08(9) 3_556 3_556 3_556 ?
Se(2) Tl(1) Se(2) 96.763(10) 2_455 2_455 2_455 ?
Se(2) Tl(1) F(2) 105.59(8) 2_455 2_455 2_455 ?
Se(2) Tl(1) F(4) 78.78(9) 2_455 2_455 2_455 ?
Se(2) Tl(1) F(5) 78.75(11) 2_455 2_455 2_455 ?
Se(2) Tl(1) F(6) 67.20(9) 2_455 2_455 2_455 ?
Se(2) Tl(1) F(2) 152.87(8) 1_655 1_655 1_655 ?
Se(2) Tl(1) F(4) 132.26(9) 1_655 1_655 1_655 ?
Se(2) Tl(1) F(5) 62.05(10) 1_655 1_655 1_655 ?
Se(2) Tl(1) F(6) 80.81(10) 1_655 1_655 1_655 ?
F(2) Tl(1) F(4) 41.99(11) 4_454 4_454 4_454 ?
F(2) Tl(1) F(5) 107.07(13) 4_454 4_454 4_454 ?
F(2) Tl(1) F(6) 121.85(13) 4_454 4_454 4_454 ?
F(4) Tl(1) F(5) 70.55(13) 4_454 4_454 4_454 ?
F(4) Tl(1) F(6) 135.8(1) 4_454 4_454 4_454 ?
F(5) Tl(1) F(6) 125.64(13) 3_556 3_556 3_556 ?
Tl(1) Se(1) Tl(1) 114.25(2) . . . ?
Tl(1) Se(1) C(1) 124.9(3) . . . ?
Tl(1) Se(1) C(2) 107.1(2) . . . ?
Tl(1) Se(1) C(1) 85.8(2) 3_556 3_556 3_556 ?
Tl(1) Se(1) C(2) 125.7(2) 3_556 3_556 3_556 ?
C(1) Se(1) C(2) 98.4(3) . . . ?
Tl(1) Se(2) Tl(1) 144.13(2) 2_445 2_445 2_445 ?
Tl(1) Se(2) C(3) 99.8(2) 2_445 2_445 2_445 ?
Tl(1) Se(2) C(4) 95.5(3) 2_445 2_445 2_445 ?
Tl(1) Se(2) C(3) 112.4(2) 1_455 1_455 1_455 ?
Tl(1) Se(2) C(4) 94.2(3) 1_455 1_455 1_455 ?
C(3) Se(2) C(4) 99.9(4) . . . ?
F(1) P(1) F(2) 90.2(3) . . . ?
F(1) P(1) F(3) 90.7(3) . . . ?
F(1) P(1) F(4) 179.6(3) . . . ?
F(1) P(1) F(5) 90.4(3) . . . ?
F(1) P(1) F(6) 90.1(3) . . . ?
F(2) P(1) F(3) 89.4(3) . . . ?
F(2) P(1) F(4) 89.7(3) . . . ?
F(2) P(1) F(5) 179.2(3) . . . ?
F(2) P(1) F(6) 90.5(3) . . . ?
F(3) P(1) F(4) 89.7(3) . . . ?
F(3) P(1) F(5) 90.1(3) . . . ?
F(3) P(1) F(6) 179.2(3) . . . ?
F(4) P(1) F(5) 89.7(3) . . . ?
F(4) P(1) F(6) 89.5(3) . . . ?
F(5) P(1) F(6) 90.1(3) . . . ?
Tl(1) F(2) P(1) 99.8(2) 4 4 4 ?
Tl(1) F(4) P(1) 107.5(2) 4 4 4 ?
Tl(1) F(5) P(1) 176.1(3) 3_556 3_556 3_556 ?
Tl(1) F(6) P(1) 168.3(3) 4_455 4_455 4_455 ?
Se(1) C(1) H(1) 110.1 . . . no
Se(1) C(1) H(2) 110.0 . . . no
Se(1) C(1) H(3) 109.6 . . . no
H(1) C(1) H(2) 109.6 . . . no
H(1) C(1) H(3) 108.8 . . . no
H(2) C(1) H(3) 108.7 . . . no
Se(1) C(2) C(3) 110.1(5) . . . ?
Se(1) C(2) H(4) 109.8 . . . no
Se(1) C(2) H(5) 109.6 . . . no
C(3) C(2) H(4) 110.1 . . . no
C(3) C(2) H(5) 109.2 . . . no
H(4) C(2) H(5) 108.0 . . . no
Se(2) C(3) C(2) 112.2(5) . . . ?
Se(2) C(3) H(6) 109.1 . . . no
Se(2) C(3) H(7) 109.7 . . . no
C(2) C(3) H(6) 108.4 . . . no
C(2) C(3) H(7) 109.3 . . . no
H(6) C(3) H(7) 108.1 . . . no
Se(2) C(4) H(8) 109.9 . . . no
Se(2) C(4) H(9) 110.9 . . . no
Se(2) C(4) H(10) 109.8 . . . no
H(8) C(4) H(9) 109.4 . . . no
H(8) C(4) H(10) 107.7 . . . no
H(9) C(4) H(10) 109.2 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl(1) Se(1) 3.5058(8) . . ?
Tl(1) Se(1) 3.3333(7) . 3_556 ?
Tl(1) Se(2) 3.3142(8) . 1_655 ?
Tl(1) Se(2) 3.2769(8) . 2 ?
Tl(1) F(2) 3.231(5) . .4_454 ?
Tl(1) F(3) 3.302(5) . 4_454 ?
Tl(1) F(4) 3.048(5) . 4_454 ?
Tl(1) F(5) 2.993(5) . 3_556 ?
Tl(1) F(6) 2.995(5) . 4_454 ?
Se(1) C(1) 1.933(9) . . ?
Se(1) C(2) 1.959(8) . . ?
Se(2) C(3) 1.971(7) . . ?
Se(2) C(4) 1.950(9) . . ?
P(1) F(1) 1.592(5) . . ?
P(1) F(2) 1.603(5) . . ?
P(1) F(3) 1.600(5) . . ?
P(1) F(4) 1.597(5) . . ?
P(1) F(5) 1.607(5) . . ?
P(1) F(6) 1.598(5) . . ?
C(1) H(1) 0.95 . . no
C(1) H(2) 0.95 . . no
C(1) H(3) 0.96 . . no
C(2) C(3) 1.513(10) . . ?
C(2) H(4) 0.96 . . no
C(2) H(5) 0.96 . . no
C(3) H(6) 0.96 . . no
C(3) H(7) 0.95 . . no
C(4) H(8) 0.96 . . no
C(4) H(9) 0.94 . . no
C(4) H(10) 0.96 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Tl(1) F(5) 2.993(5) . 3_556 no
Tl(1) F(6) 2.995(5) . 4_554 no
Tl(1) F(4) 3.048(5) . 4_454 no
Tl(1) F(2) 3.231(5) . 4_454 no
Tl(1) F(3) 3.302(5) . 4_454 no
Se(1) F(2) 3.213(5) . 4_454 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12103476
