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_7012959
_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         'C9 H18 S2 Te '
_chemical_formula_structural     '[12]aneS2Te'
_chemical_formula_sum            'C9 H18 S2 Te'
_chemical_formula_weight         317.96
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2002-10-24
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90
_cell_angle_beta                 94.666(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7448(3)
_cell_length_b                   5.5407(3)
_cell_length_c                   13.7720(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                     589.02(4)
_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         'Nonius rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04867
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4147
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale needle'
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             312.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.93
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   -0.0424(78)
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0380
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                1437
_reflns_number_total             1479
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b302985a.txt
_cod_data_source_block           '_02mlm003'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C9 H18 S2 Te '
_cod_database_code               7012959