A new phosphonate pendant-armed cross-bridged tetraamine chelator accelerates copper(ii) binding for radiopharmaceutical applications
Stigers, Dannon J.; Ferdani, Riccardo; Weisman, Gary R.; Wong, Edward H.; Anderson, Carolyn J.; Golen, James A.; Moore, Curtis; Rheingold, Arnold L.; Dalton Transactions 39 (2010) 1699–1701; doi:10.1039/b920871b

data_7027939
_publ_section_title
;
 A new phosphonate pendant-armed cross-bridged tetraamine chelator
 accelerates copper(ii) binding for radiopharmaceutical applications
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1699
_journal_page_last               1701
_journal_paper_doi               10.1039/b920871b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C14 H38 Cl0.5 Cu N4 Na0.5 O10 P2'
_chemical_formula_weight         577.18
_chemical_name_systematic
;
?
;
_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                80.039(4)
_cell_angle_beta                 81.081(4)
_cell_angle_gamma                89.874(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5428(5)
_cell_length_b                   15.5173(7)
_cell_length_c                   16.9240(10)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.35
_cell_measurement_theta_min      4.28
_cell_volume                     2437.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16637
_diffrn_reflns_theta_full        59.37
_diffrn_reflns_theta_max         59.37
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    3.599
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                4037
_reflns_number_total             6611
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b920871bsup1.cif
_cod_data_source_block           wong188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H38 Cl0.50 Cu N4 Na0.50 O10 P2'
_cod_database_code               7027939