#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012958.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_7012958
loop_
_publ_author_name
'Hesford, Matthew J.'
'Levason, William'
'Matthews, Melissa L.'
'Orchard, Simon D.'
'Reid, Gillian'
_publ_section_title
;
 Synthesis, characterisation and coordinating properties of the small
 ring S2Te-donor macrocycles [9]aneS2Te, [11]aneS2Te and [12]aneS2Te
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2434
_journal_paper_doi               10.1039/b302985a
_journal_year                    2003
_chemical_formula_moiety         'C4 H8 S Te'
_chemical_formula_sum            'C4 H8 S Te'
_chemical_formula_weight         215.76
_chemical_name_systematic
; 
1-thia-4-tellurocyclohexane 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.635(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.020(2)
_cell_length_b                   5.6344(15)
_cell_length_c                   8.009(3)
_cell_measurement_reflns_used    1386
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     316.15(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1829
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    4.899
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_min  0.2149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'PLATON, A L Spek, Acta Cryst., Sect. A, 1990, 46, C34.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+0.120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                650
_reflns_number_total             706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302985a.txt
_cod_data_source_block           tesn_1-thia-4-telluracyclohexane
_cod_original_cell_volume        316.13(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7012958
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22738(3) 0.17201(4) 0.04746(3) 0.02871(17) Uani 0.50 d P . .
Te1 Te 0.22738(3) 0.17201(4) 0.04746(3) 0.02871(17) Uani 0.50 d P . .
C1 C -0.0133(5) 0.1831(4) 0.1609(4) 0.0366(7) Uani 1 d . . .
C2 C 0.1912(4) -0.1495(5) -0.0505(4) 0.0363(7) Uani 1 d . . .
H1A H -0.0090 0.0585 0.2483 0.059 Uiso 1 calc . . .
H1B H -0.0211 0.3383 0.2179 0.059 Uiso 1 calc . . .
H2A H 0.3024 -0.1862 -0.1163 0.059 Uiso 1 calc . . .
H2B H 0.1908 -0.2661 0.0420 0.059 Uiso 1 calc . . .
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
S1 0.0243(2) 0.0256(2) 0.0363(2) -0.00355(9) 0.00278(15) -0.00492(8)
Te1 0.0243(2) 0.0256(2) 0.0363(2) -0.00355(9) 0.00278(15) -0.00492(8)
C1 0.062(2) 0.0236(14) 0.0240(14) -0.0076(9) -0.0016(14) 0.0039(11)
C2 0.0291(16) 0.0402(16) 0.0408(17) 0.0056(12) 0.0105(13) 0.0152(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
C1 S1 C2 96.86(12) . . ?
C1 Te1 C2 96.86(12) . . ?
C2 C1 S1 115.6(2) 3 . ?
C2 C1 Te1 115.6(2) 3 . ?
C2 C1 H1A 108.4 3 . ?
S1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 3 . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S1 115.48(18) 3 . ?
C1 C2 Te1 115.48(18) 3 . ?
C1 C2 H2A 108.4 3 . ?
S1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 3 . ?
S1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.969(4) . ?
S1 C2 1.984(3) . ?
Te1 C1 1.969(4) . ?
Te1 C2 1.984(3) . ?
C1 C2 1.496(5) 3 ?
C1 H1A 0.9898 . ?
C1 H1B 0.9897 . ?
C2 C1 1.496(5) 3 ?
C2 H2A 0.9905 . ?
C2 H2B 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 S1 C1 C2 -57.5(2) . . . 3 ?
C1 S1 C2 C1 57.4(3) . . . 3 ?
C2 Te1 C1 C2 -57.5(2) . . . 3 ?
C1 Te1 C2 C1 57.4(3) . . . 3 ?
