Design and synthesis of heteroditopic aza-thioether macrocycles for metal extraction
Mark W. Glenny; Marie Lacombe; Jason B. Love; Alexander J. Blake; Leonard F. Lindoy; Robert C. Luckay; Karsten Gloe; Bianca Antonioli; Claire Wilson; Martin Schröder; New Journal of Chemistry 30 (2006) 1755–; doi:10.1039/b609180f

data_7052378
_publ_section_title
;
 Design and synthesis of heteroditopic aza-thioether macrocycles for
 metal extraction
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1755
_journal_paper_doi               10.1039/b609180f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C16 H22 N2 O S4'
_chemical_formula_sum            'C16 H22 N2 O S4'
_chemical_formula_weight         386.60
_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                 106.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.450(3)
_cell_length_b                   7.195(2)
_cell_length_c                   20.096(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.6
_cell_volume                     1864.4(8)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 version 1.07 (Stoe, 1997a)'
_computing_data_reduction        'X-RED version 1.09 (Stoe, 1997b)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL; PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4071
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        'random variation +/-6.3'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED version 1.09 (Stoe, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.06
_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     208
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0290P)^2^+1.9328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                3153
_reflns_number_total             3666
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b609180f.txt
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1864.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052378