Copper(II) cyclam-based complexes for radiopharmaceutical applications: synthesis and structural analysis.
Silversides, Jon D.; Allan, Cheryll C.; Archibald, Stephen J.; Dalton transactions (Cambridge, England : 2003)  (2007) 971–978; doi:10.1039/b615329a

data_7005045
_publ_section_title
;
 Copper(II) cyclam-based complexes for radiopharmaceutical
 applications: synthesis and structural analysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              971
_journal_page_last               978
_journal_paper_doi               10.1039/b615329a
_journal_year                    2007
_chemical_formula_moiety         'C18 H30 Cu N4 O8, 2(H2 O)'
_chemical_formula_sum            'C18 H34 Cu N4 O10'
_chemical_formula_weight         530.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_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                 95.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.946(2)
_cell_length_b                   16.644(3)
_cell_length_c                   8.775(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1155.2(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-RED
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDSII image plate'
_diffrn_measurement_method
'185 frames at 1^o intervals, exposure time 1 minute'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16962
_diffrn_reflns_theta_full        34.63
_diffrn_reflns_theta_max         34.63
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.033(4)
_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   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                3379
_reflns_number_total             4900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615329a.txt
_cod_data_source_block           sja34_01
_cod_original_cell_volume        1155.2(5)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7005045