"Click" labeling strategy for M(CO)(3) (M = Re, (99m)Tc) prostate cancer targeted flutamide agents.
Moore, Adam L.; Bucar, Dejan-Kresimir; Macgillivray, Leonard R.; Benny, Paul D.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1926–1928; doi:10.1039/b921413e

data_7024800
_publ_section_title
;
 &quot;Click&quot; labeling strategy for M(CO)(3) (M = Re, (99m)Tc)
 prostate cancer targeted flutamide agents.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1926
_journal_page_last               1928
_journal_paper_doi               10.1039/b921413e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C25 H22 N6 O3 Re, C25 H22 N6 O3 Re, C1.37 F3.80 S1.27 O3.8, Br0.74
;
_chemical_formula_sum            'C51.37 H44.1 Br0.74 F3.8 N12 O9.8 Re2 S1.27'
_chemical_formula_weight         1530.01
_chemical_name_systematic
;
?
;
_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_date             2009-07-22T02:25:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.339(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2803(11)
_cell_length_b                   18.7456(19)
_cell_length_c                   30.539(4)
_cell_measurement_reflns_used    24577
_cell_measurement_temperature    210(1)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     5807.2(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v6.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            35711
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2978.9
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.036
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                7468
_reflns_number_total             10203
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b921413e.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum
;
C51.37 H44.10 Br0.74 F3.80 N12 O9.80 Re2 S1.27
;
_cod_database_code               7024800