Copper(ii) chemistry of the functionalized macrocycle cyclam tetrapropionic acid.
Comba, Peter; Emmerling, Franziska; Jakob, Maik; Kraus, Werner; Kubeil, Manja; Morgen, Michael; Pietzsch, Jens; Stephan, Holger; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6142–6148; doi:10.1039/c2dt32356g

data_7021068
_publ_section_title
;
 Copper(ii) chemistry of the functionalized macrocycle cyclam
 tetrapropionic acid.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6142
_journal_page_last               6148
_journal_paper_doi               10.1039/c2dt32356g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C22 H40 N4 O8, 5(H2 O)'
_chemical_formula_sum            'C22 H50 N4 O13'
_chemical_formula_weight         578.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.960(14)
_cell_angle_beta                 105.082(13)
_cell_angle_gamma                100.538(14)
_cell_formula_units_Z            1
_cell_length_a                   7.833(10)
_cell_length_b                   9.223(12)
_cell_length_c                   11.953(16)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     765.6(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Bruker, 2001), ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.1255
_diffrn_reflns_av_sigmaI/netI    0.8055
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4091
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker. 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.711
_refine_ls_R_factor_all          0.4343
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2809
_reflns_number_gt                1517
_reflns_number_total             3301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32356g.txt
_cod_data_source_block           ro12
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        ' C22 H50 N4 O13 '
_cod_database_code               7021068