Mercury(II), silver(I) and gold(I) thioether crown chemistry: synthesis, electrochemistry and structures of [(HgBr2)2([24]aneS8)], [{Ag2([24]aneS8)(CF3SO3)2(MeCN)2}∞], [Ag2([28]aneS8)][NO3]2 and [Au2([28]aneS8)][PF6]2 ([24]aneS8 = 1,4,7,10,13,16,19,22-octathiacyclotetracosane; [28]aneS8 = 1,4,8,11,15,18,22,25-octathiacyclooctacosane)
Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Taylor, Anne; Schröder, Martin; Journal of the Chemical Society, Dalton Transactions  (1998) 2931–; doi:10.1039/a803358g

data_7028120
_publ_section_title
;
 Mercury(II), silver(I) and gold(I) thioether crown chemistry: synthesis,
 electrochemistry and structures of [(HgBr2)2([24]aneS8)],
 [{Ag2([24]aneS8)(CF3SO3)2(MeCN)2}\\infty ], [Ag2([28]aneS8)][NO3]2 and
 [Au2([28]aneS8)][PF6]2
 ([24]aneS8&#x2005;=&#x2005;1,4,7,10,13,16,19,22-octathiacyclotetracosane;
 [28]aneS8&#x2005;=&#x2005;1,4,8,11,15,18,22,25-octathiacyclooctacosane)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2931
_journal_paper_doi               10.1039/a803358g
_journal_year                    1998
_chemical_formula_sum            'C16 H32 Br4 Hg2 S8'
_chemical_formula_weight         1201.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.461(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5311(11)
_cell_length_b                   8.100(4)
_cell_length_c                   22.425(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1523.9(8)
_computing_cell_refinement       'STADI-4 (Stoe, 1996a)'
_computing_data_collection       'STADI-4 (Stoe, 1996a)'
_computing_data_reduction        'X-RED (Stoe, 1996a)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2877
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        'variation 5.4'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.862
_exptl_absorpt_correction_T_max  0.059
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphenoid
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.96
_refine_diff_density_rms         0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+50.06P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                2190
_reflns_number_total             2681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            G803358sup1.cif
_cod_data_source_block           HGS4S8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (12
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+50.06P] 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^)+(0.0806P)^2^+50.06P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7028120