Redox chemosensors: coordination chemistry towards CuII, ZnII, CdII, HgII, and PbII of 1-aza-4,10-dithia-7-oxacyclododecane ([12]aneNS2O) and its N-ferrocenylmethyl derivativeElectronic supplementary information (ESI) available: synthetic details including analytical and spectroscopic data for the isolated complexes. Ortep views of the coordination sphere around the metal centres in 1, 2 and 5. See http://www.rsc.org/suppdata/dt/b2/b210806m/
Caltagirone, Claudia; Bencini, Andrea; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Mariani, Palma; Papke, Ulrich; Tei, Lorenzo; Verani, Gaetano; Dalton Transactions  (2003) 901–; doi:10.1039/b210806m

data_7012412
_publ_section_title
;
 Redox chemosensors: coordination chemistry towards CuII, ZnII, CdII,
 HgII, and PbII of 1-aza-4,10-dithia-7-oxacyclododecane ([12]aneNS2O)
 and its N-ferrocenylmethyl derivativeElectronic supplementary
 information (ESI) available: synthetic details including analytical
 and spectroscopic data for the isolated complexes. Ortep views of the
 coordination sphere around the metal centres in 1, 2 and 5. See
 http://www.rsc.org/suppdata/dt/b2/b210806m/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              901
_journal_paper_doi               10.1039/b210806m
_journal_year                    2003
_chemical_formula_moiety         'C8 H17 Cu N O S2 2+, 2 (Br 1-)'
_chemical_formula_sum            'C8 H17 Br2 Cu N O S2'
_chemical_formula_weight         430.71
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.708(3)
_cell_length_b                   10.823(4)
_cell_length_c                   13.658(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.30
_cell_measurement_theta_min      8.66
_cell_volume                     1381.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       omega
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2427
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.646
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                1426
_reflns_number_total             2427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210806m.txt
_cod_data_source_block           da146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1381.0(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7012412