Unexpected polymeric string formation between Ag(I) and a homoleptic thioether cage: synthesis and crystal structure of [R,R′-S6tricosane] and {[Ag(R,R′-S6hexacosane)]TsO}\ιnfty
Alberto, Roger; Angst, Daniela; Schubiger, August P.; Abram, Ulrich; Ortner, Kirstin; Kaden, Thomas A.; Chemical Communications  (1999) 1513–; doi:10.1039/a903455b

data_7115203
_publ_section_title
;
 Unexpected polymeric string formation between Ag(I) and a homoleptic
 thioether cage: synthesis and crystal structure of
 [R,R&#x2032;-S6tricosane] and {[Ag(R,R&#x2032;-S6hexacosane)]TsO}\\infty
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1513
_journal_paper_doi               10.1039/a903455b
_journal_year                    1999
_chemical_formula_moiety         3-S6-Cage-OH
_chemical_formula_sum            'C19 H36 O S6'
_chemical_formula_weight         472.84
_chemical_name_systematic
;
3-S6-Hydroxy cage
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.16(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.186(4)
_cell_length_b                   26.587(4)
_cell_length_c                   10.255(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      13.40
_cell_volume                     4864.6(16)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        'HELENA, SDP'
_computing_molecular_graphics
'ZORTEP (Zolnai, 1994), SCHAKAL (Keller,1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9737
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         5.23
_diffrn_standards_decay_%        18
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.239
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .754
_refine_diff_density_min         -.322
_refine_diff_density_rms         .057
_refine_ls_extinction_coef       0.00048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.128
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0754P)^2^+4.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1634
_refine_ls_wR_factor_obs         0.1381
_reflns_number_observed          5657
_reflns_number_total             8238
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903455b.txt
_cod_data_source_block           ohca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0754P)^2^+4.3216P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0754P)^2^+4.3216P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4864(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7115203