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_7005044
_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, 4(H2 O)'
_chemical_formula_sum            'C18 H38 Cu N4 O12'
_chemical_formula_weight         566.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.472(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5304(15)
_cell_length_b                   15.337(3)
_cell_length_c                   9.010(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1178.7(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17146
_diffrn_reflns_theta_full        34.78
_diffrn_reflns_theta_max         34.78
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.030(3)
_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   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.2425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4104
_reflns_number_total             5072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615329a.txt
_cod_data_source_block           sja18_05
_cod_original_cell_volume        1178.8(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005044