Preparation of the copper(II) complex of the binucleating hexaaza macrocycle 2,5,8,17,20,23-hexaaza[9.9]paracyclophane and its solution chemistry, hydrolytic activity and acid dissociation kinetics ‡
Clifford, Thomas; Danby, Andrew M.; Lightfoot, Philip; Richens, David T.; Hay, Robert W.; Journal of the Chemical Society, Dalton Transactions  (2001) 240–; doi:10.1039/b006199i

data_7010120
_publ_section_title
;
 Preparation of the copper(II) complex of the binucleating hexaaza
 macrocycle 2,5,8,17,20,23-hexaaza[9.9]paracyclophane and its solution
 chemistry, hydrolytic activity and acid dissociation
 kinetics&#x200A;&#x2021;
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              240
_journal_paper_doi               10.1039/b006199i
_journal_year                    2001
_chemical_formula_moiety
'(C24 H38 Cl3 Cu2 N6)+ Cl- 2.9(H2 O) 2.6(C2 H3 N)'
_chemical_formula_sum            'C29.19 H51.6 Cl4 Cu2 N8.6 O2.9'
_chemical_formula_weight         838.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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            16
_cell_length_a                   14.971(8)
_cell_length_b                   42.24(4)
_cell_length_c                   25.32(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      9.70
_cell_volume                     16012(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      493(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        18.96
_diffrn_reflns_theta_max         18.96
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -8.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.6458
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6978
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1011
_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^)+(0.1240P)^2^+1000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.3101
_reflns_number_gt                2306
_reflns_number_total             3195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006199i.txt
_cod_data_source_block           pea
_cod_original_cell_volume        16012(26)
_cod_original_formula_sum        'C29.19 H51.60 Cl4 Cu2 N8.60 O2.90'
_cod_database_code               7010120