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_7028122
_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            'C20 H40 Ag2 N2 O6 S8'
_chemical_formula_weight         876.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'placed at calculated positions'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difference-Fourier
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.830(15)
_cell_angle_beta                 94.432(16)
_cell_angle_gamma                116.946(15)
_cell_formula_units_Z            1
_cell_length_a                   8.9759(14)
_cell_length_b                   9.5836(16)
_cell_length_c                   11.2004(16)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.35
_cell_measurement_theta_min      12.8
_cell_volume                     776.7(3)
_computing_cell_refinement       'Stadi4 (Stoe & Cie, 1997a)'
_computing_data_collection       'Stadi4 (Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (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(2)
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       '\w-\q, profile learning'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2765
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        'variation +/-4.5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    'riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0112P)^2^+3.6317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2493
_reflns_number_total             2734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            G803358sup1.cif
_cod_data_source_block           s8ag2n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+3.6317P] 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^)+(0.0112P)^2^+3.6317P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        776.7(2)
_cod_database_code               7028122