The synthesis, structure and properties of copper(II) complexes of asymmetrically functionalized derivatives of 1,4,7-triazacyclononane.
Warden, Andrew C.; Spiccia, Leone; Hearn, Milton T. W.; Boas, John F.; Pilbrow, John R.; Dalton transactions (Cambridge, England : 2003)  (2005) 1804–1813; doi:10.1039/b417739h

data_7008146
_publ_section_title
;
 The synthesis, structure and properties of copper(II) complexes of
 asymmetrically functionalized derivatives of 1,4,7-triazacyclononane.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1804
_journal_page_last               1813
_journal_paper_doi               10.1039/b417739h
_journal_year                    2005
_chemical_formula_sum            'C32 H56 Cl4 Cu2 N8 O21'
_chemical_formula_weight         1157.73
_chemical_name_common
;
bis-(copper(ii)-1-benzyl-4-propylamino-1,4,7-
triazacyclononane) tetraperchlorate pentahydrate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-03-09T08:26:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7191(5)
_cell_length_b                   16.1383(4)
_cell_length_c                   14.7336(3)
_cell_measurement_temperature    123(2)
_cell_volume                     4731.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42535
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.21
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+20.2098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                7651
_reflns_number_total             11530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417739h.txt
_cod_data_source_block           3
_cod_original_cell_volume        4731.02(19)
_cod_database_code               7008146