A two-channel molecular dosimeter for the optical detection of copper(II)
Boiocchi, Massimo; Fabbrizzi, Luigi; Licchelli, Maurizio; Sacchi, Donatella; Vázquez, Miguel; Zampa, Cristina; Chemical Communications  (2003) 1812–; doi:10.1039/b305456j

data_7113501
_publ_section_title
;
 A two-channel molecular dosimeter for the optical detection of
 copper(II)
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1812
_journal_paper_doi               10.1039/b305456j
_journal_year                    2003
_chemical_formula_moiety         'C16 H27 Cu N5 O2, 2(Cl O4)'
_chemical_formula_sum            'C16 H27 Cl2 Cu N5 O10'
_chemical_formula_weight         583.87
_chemical_name_common
;
nitrophenylcyclam copper(II) perchlorate
;
_chemical_name_systematic
;
1-(4-nitrophenyl)-1,4,8,11-tetraaza-cyclotetradecane copper(II) perchlorate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 108.05(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.688(12)
_cell_length_b                   13.153(5)
_cell_length_c                   21.50(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     2336(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    ' Sir 97, Altomare et al., 1999'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf Nonisu CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6348
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7072
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   2
Theta correction was applied.
Averaged transmission function was used.
Fourier smoothing - Window value   1
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_preparation
;
slow evaporation of an MeCN solution (at room temperature)
;
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+5.1226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                3197
_reflns_number_total             4573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305456j.txt
_cod_data_source_block           cucf2_c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7113501