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_7021067
_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_sum            'C22 H41 Cu N5 O12'
_chemical_formula_weight         631.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 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            8
_cell_length_a                   17.319(13)
_cell_length_b                   15.007(13)
_cell_length_c                   21.514(17)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     5592(8)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.2335
_diffrn_reflns_av_sigmaI/netI    0.3548
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15484
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  .56
_exptl_absorpt_correction_T_min  .45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker. 2005)'
_exptl_crystal_colour            bluegreen
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00039(5)
_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   0.671
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.671
_refine_ls_R_factor_all          0.2678
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2284
_reflns_number_total             5378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32356g.txt
_cod_data_source_block           ro11
_cod_original_sg_symbol_H-M      p_b_c_a
_cod_database_code               7021067