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_7008145
_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_absolute_configuration unk
_chemical_formula_sum            'C15 H22 Cl Cu N3 O2'
_chemical_formula_weight         375.35
_chemical_name_common
'Copper(ii)-1-benzyl-4-acetato-1,4,7-triazacyclononane chloride'
_chemical_name_systematic
;
Copper(II)-1-benzyl-4-acetato-1,4,7-triazacyclononane chloride
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-02-19T08:41:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2604(2)
_cell_length_b                   11.4625(2)
_cell_length_c                   13.3845(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1574.15(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14365
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.567
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.09
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0605P)^2^+1.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3428
_reflns_number_total             3841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417739h.txt
_cod_data_source_block           2
_cod_database_code               7008145