Thiamacrocyclic Lactones: New Ag(I)-Ionophores
Ines Vujasinović; Jelena Veljković; Krešimir Molčanov; Biserka Kojić-Prodić; Kata Mlinarić-Majerski; Journal of Organic Chemistry 73 (2008) 9221–9227; doi:10.1021/jo801143s

data_4023888
_publ_contact_author_address
;
 Rudjer Bo\<skovi\'c Institute
 P.O. Box 180
 HR-10002 Zagreb
 Croatia
;
_publ_contact_author_email       kmolcano@irb.hr
_publ_contact_author_fax         '++ 385 1 4680245'
_publ_contact_author_name        'Kre\<simir Mol\'canov'
_publ_contact_author_phone       '++ 385 1 4571203'
_publ_section_title
;
 Thiamacrocyclic Lactones: New Ag(I)-Ionophores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9221
_journal_page_last               9227
_journal_paper_doi               10.1021/jo801143s
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C18 H26 O2 S4'
_chemical_formula_sum            'C18 H26 O2 S4'
_chemical_formula_weight         402.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-03-29T11:20:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.942(6)
_cell_angle_beta                 94.876(5)
_cell_angle_gamma                108.935(6)
_cell_formula_units_Z            4
_cell_length_a                   10.6965(6)
_cell_length_b                   11.7570(11)
_cell_length_c                   16.1963(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      8.1
_cell_volume                     1905.6(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8386
_diffrn_reflns_theta_full        76.41
_diffrn_reflns_theta_max         76.41
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.644
_exptl_absorpt_correction_T_max  0.4993
_exptl_absorpt_correction_T_min  0.3255
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1510P)^2^+0.7831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                6950
_reflns_number_total             7981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801143s_si_003.cif
_cod_data_source_block           ines25
_cod_database_code               4023888