Organometallic [Re(CO)3]+ and [Re(CO)2(NO)]2+ Labeled Substrates for Human Thymidine Kinase 1
Struthers, Harriet; Hagenbach, Adelheid; Abram, Ulrich; Schibli, Roger; Inorganic Chemistry 48 (2009) 5154–5163; doi:10.1021/ic9000126

data_4302301
_publ_section_title
;
 Organometallic [Re(CO)3]+ and [Re(CO)2(NO)]2+ Labeled Substrates for
 Human Thymidine Kinase 1
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5154
_journal_page_last               5163
_journal_paper_doi               10.1021/ic9000126
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C9 H13 N2 O6 Re S'
_chemical_formula_sum            'C9 H13 N2 O6 Re S'
_chemical_formula_weight         463.47
_chemical_name_systematic
;
Carbonylnitrosyl(3-thiapentyliminodiacetato-O,O',N,S)rhenium(I)
;
_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                 106.83(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.419(1)
_cell_length_b                   6.827(1)
_cell_length_c                   14.785(1)
_cell_measurement_reflns_used    3082
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      5.23
_cell_volume                     1296.5(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9112
_diffrn_reflns_theta_full        29.48
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.558
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.444
_refine_diff_density_min         -3.167
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2237
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338541
_cod_data_source_file            ic9000126_si_002_2.cif
_cod_data_source_block           '[Re(CO)(NO)L3]'
_cod_database_code               4302301