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_4023887
_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         'C32 H44 O4 S6'
_chemical_formula_sum            'C32 H44 O4 S6'
_chemical_formula_weight         685.1
_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'
_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             2008-04-11T15:51:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.307(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8823(4)
_cell_length_b                   6.7130(3)
_cell_length_c                   22.1603(8)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2315
_cell_measurement_theta_min      3.9804
_cell_volume                     1618.45(11)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
        (compiled Oct 31 2007,17:16:07)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
        (compiled Oct 31 2007,17:16:07)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
        (compiled Oct 31 2007,17:16:07)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Xcalibur Nova'
_diffrn_measurement_method
;
CCD detector
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18041
_diffrn_reflns_theta_full        76.69
_diffrn_reflns_theta_max         76.69
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.4016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                2567
_reflns_number_total             3366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801143s_si_002.cif
_cod_data_source_block           ines27
_cod_database_code               4023887