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_7115202
_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
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_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1513
_journal_paper_doi               10.1039/a903455b
_journal_year                    1999
_chemical_formula_moiety         '[(S6-Cage-C4-OH-CH3)(tosylato)silver(I)]'
_chemical_formula_sum            'C29 H49 Ag O4 S7'
_chemical_formula_weight         793.97
_chemical_name_systematic
;
[(S6-Cage-C4-OH-CH3)(tosylato)silver(I)] polymer
;
_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                 103.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.707(4)
_cell_length_b                   17.737(4)
_cell_length_c                   19.081(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      11.50
_cell_measurement_theta_min      3.45
_cell_volume                     3522(2)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        'PLATON,HELENA (Spek, 1995)'
_computing_molecular_graphics    'SCHAKAL(Keller,1995), ZORTEP(Zsolnai,1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.4263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5807
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .442
_refine_diff_density_min         -.795
_refine_diff_density_rms         .117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.918
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.3067
_refine_ls_R_factor_obs          0.0695
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1168
_refine_ls_wR_factor_obs         0.0671
_reflns_number_observed          1661
_reflns_number_total             4892
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903455b.txt
_cod_data_source_block           ag1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0000P)^2^+0.0000P] 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^)+( 0.0000P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3521.9(21)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7115202