Colorimetric response to anions by a robust copper(II) complex of a [9]aneN3 pendant arm derivative: CN? and I? selective sensing
Marta Aguado Tetilla; M. Carla Aragoni; Massimiliano Arca; Claudia Caltagirone; Carla Bazzicalupi; Andrea Bencini; Alessandra Garau; Francesco Isaia; Antonio Laguna; Vito Lippolis; Valeria Meli; Chem.Commun. 47 (2011) 3805–; doi:10.1039/c0cc04500d

data_7106140
_publ_section_title
;
 Colorimetric response to anions by a &#x0093;robust&#x0094; copper(II)
 complex of a [9]aneN3 pendant arm derivative: CN? and I? selective
 sensing
;
_journal_name_full               Chem.Commun.
_journal_page_first              3805
_journal_paper_doi               10.1039/c0cc04500d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C16 H22 Cu I2 N4'
_chemical_formula_weight         587.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.858(1)
_cell_length_b                   7.8424(4)
_cell_length_c                   31.456(2)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.9698
_cell_measurement_theta_min      4.1340
_cell_volume                     3912.0(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1688
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12965
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         4.14
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5506
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2569
_reflns_number_total             5506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc04500d.txt
_cod_data_source_block           LCuI
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7106140