Modulating the Sensor Response to Halide Using NBD-Based Azamacrocycles.
Amatori, Stefano; Ambrosi, Gianluca; Borgogelli, Elisa; Fanelli, Mirco; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia; Tassoni, Aurora; Inorganic chemistry 53 (2014) 4560–4569; doi:10.1021/ic5001649

data_4338210
_publ_section_title
;
 Modulating the Sensor Response to Halide Using NBD-Based Azamacrocycles.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4560
_journal_page_last               4569
_journal_paper_doi               10.1021/ic5001649
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'Cd2 C40 H55 N14 O7 CL2 1+, CL O4 1-, 4(H2 O)'
_chemical_formula_sum            'C40 H63 Cd2 Cl3 N14 O15'
_chemical_formula_weight         1311.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.625(6)
_cell_angle_beta                 63.908(7)
_cell_angle_gamma                65.876(6)
_cell_formula_units_Z            2
_cell_length_a                   14.3766(10)
_cell_length_b                   15.1740(8)
_cell_length_c                   15.8393(11)
_cell_measurement_reflns_used    10011
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.4826
_cell_measurement_theta_min      4.0232
_cell_volume                     2661.7(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Altomare, 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30229
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    8.441
_exptl_absorpt_correction_T_max  0.22935
_exptl_absorpt_correction_T_min  0.02256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+13.0372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                7310
_reflns_number_total             10174
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5001649_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 4338210.cif.'
_cod_original_cell_volume        2661.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338210