Synthesis and properties of the first series of mixed thioether/telluroether macrocycles
Levason, William; Orchard, Simon D.; Reid, Gillian; Chemical Communications  (2001) 427–; doi:10.1039/b008370o

data_7114925
_publ_section_title
;
 Synthesis and properties of the first series of mixed
 thioether/telluroether macrocycles
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              427
_journal_paper_doi               10.1039/b008370o
_journal_year                    2001
_chemical_formula_structural     '[Ag([11]aneS2Re)]BF4'
_chemical_formula_sum            'C8 H16 Ag B F4 S2 Te'
_chemical_formula_weight         498.61
_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'
_audit_creation_date             19100-10-16
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 93.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.885(2)
_cell_length_b                   17.329(3)
_cell_length_c                   9.018(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      11.0
_cell_volume                     1385.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04373
_diffrn_orient_matrix_UB_12      -0.05319
_diffrn_orient_matrix_UB_13      -0.00133
_diffrn_orient_matrix_UB_21      0.09722
_diffrn_orient_matrix_UB_22      -0.02119
_diffrn_orient_matrix_UB_23      -0.03288
_diffrn_orient_matrix_UB_31      0.03673
_diffrn_orient_matrix_UB_32      -0.00723
_diffrn_orient_matrix_UB_33      0.10611
_diffrn_radiation_detector       'scintillation counter'
_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  0.06623
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2717
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        -1.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.09
_refine_diff_density_min         -1.15
_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   3.310
_refine_ls_goodness_of_fit_ref   3.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0709
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2022
_reflns_number_total             2548
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b008370o.txt
_cod_data_source_block           ags2tebf_Ag{[11]aneS2Te}[BF4]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1386.0(4)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C8 H16 B Ag F4 S2 Te '
_cod_database_code               7114925