Copper(II) complexes of the isomeric tetraazamacrocyclic ligands 1,11- and 1,8-bis(2-pyridylmethyl)-1,4,8,11-tetraazacyclotetradecane and of the 1,4,8,11-tetraazacyclotetradecane-5,12-dione analogue at neutral and basic pH
Goeta, Andrés E.; Howard, Judith A. K.; Maffeo, Davide; Puschmann, Horst; Williams, J. A. Gareth; Yufit, Dimitrii S.; Journal of the Chemical Society, Dalton Transactions  (2000) 1873–; doi:10.1039/b000739k

data_7009409
_publ_section_title
;
 Copper(II) complexes of the isomeric tetraazamacrocyclic ligands 1,11-
 and 1,8-bis(2-pyridylmethyl)-1,4,8,11-tetraazacyclotetradecane and of
 the 1,4,8,11-tetraazacyclotetradecane-5,12-dione analogue at neutral
 and basic pH
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1873
_journal_paper_doi               10.1039/b000739k
_journal_year                    2000
_chemical_formula_sum            'C13 H26 Cu0.5 N3 O5'
_chemical_formula_weight         336.14
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.064(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6790(5)
_cell_length_b                   15.6748(9)
_cell_length_c                   11.7179(7)
_cell_measurement_reflns_used    806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      13.66
_cell_volume                     1591.84(16)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998a)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998a)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998b)'
_computing_molecular_graphics    'SHELXTL-NT V5.1 (Bruker, 1998c)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       \w
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19962
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 1998)'
_exptl_crystal_colour            'intense purple'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                3863
_reflns_number_total             4454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000739k.txt
_cod_data_source_block           L2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C13 H26 Cu0.50 N3 O5'
_cod_database_code               7009409