Synthesis, characterisation and coordinating properties of the small ring S2Te-donor macrocycles [9]aneS2Te, [11]aneS2Te and [12]aneS2Te
Hesford, Matthew J.; Levason, William; Matthews, Melissa L.; Orchard, Simon D.; Reid, Gillian; Dalton Transactions  (2003) 2434–; doi:10.1039/b302985a

data_7012958
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0330P)^2^+0.120P] where P=(Fo^2^+2Fc^2^)/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