Synthesis of mono- and di-potassium salts and methoxy adducts of sulfur-bridged biphenols by selective deprotonationElectronic supplementary information (ESI) available: full characterisation for all complexes described and packing diagrams for 3 and 5. See http://www.rsc.org/suppdata/dt/b3/b301015e/
Arnold, Polly L.; Hall, Jonathan J.; Natrajan, Louise S.; Blake, Alexander J.; Wilson, Claire; Dalton Transactions  (2003) 1053–; doi:10.1039/b301015e

data_7012777
_publ_section_title
;
 Synthesis of mono- and di-potassium salts and methoxy adducts of
 sulfur-bridged biphenols by selective deprotonationElectronic
 supplementary information (ESI) available: full characterisation for
 all complexes described and packing diagrams for 3 and 5. See
 http://www.rsc.org/suppdata/dt/b3/b301015e/
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1053
_journal_paper_doi               10.1039/b301015e
_journal_year                    2003
_chemical_formula_moiety         'C52 H78 K2 O6 S2'
_chemical_formula_sum            'C52 H78 K2 O6 S2'
_chemical_formula_weight         941.46
_chemical_melting_point          506(2)
_chemical_name_common            KHLs.Et2O
_chemical_name_systematic
; 
[1,1-S(2-KO)(2-HO)(C6H2But-3-Me-5)2(ether)] 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.857(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.065(2)
_cell_length_b                   17.968(3)
_cell_length_c                   12.609(3)
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.25
_cell_volume                     2693.1(9)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker,2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker,2001)'
_computing_data_reduction        'Bruker SAINT Bruker SHELXTL (Bruker,1997)'
_computing_publication_material  'SHELXL-97 PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16742
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.19
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4477
_reflns_number_total             6310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301015e.txt
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '231-235 C' was changed to '506(2)' -
it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2693.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7012777