Re and Tc Complexes Containing B-H...M Agostic Interactions as Building Blocks for the Design of Radiopharmaceuticals
Raquel Garcia; António Paulo; Ângela Domingos; Isabel Santos; Kirstin Ortner; Roger Alberto; Journal of the American Chemical Society 122 (2000) 11240–11241; doi:10.1021/ja002652t

data_4116235
_publ_section_title
;
 Re and Tc Complexes Containing B-H...M Agostic Interactions as Building
 Blocks for the Design of Radiopharmaceuticals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11240
_journal_page_last               11241
_journal_paper_doi               10.1021/ja002652t
_journal_volume                  122
_journal_year                    2000
_chemical_formula_structural     '[Re{H2B(timMe)2}(CO)3](1)'
_chemical_formula_sum            'C11 H12 B N4 O3 Re S2'
_chemical_formula_weight         509.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.372(2)
_cell_length_b                   6.8151(7)
_cell_length_c                   15.170(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      15.5
_cell_volume                     1796.0(5)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'process-Molen (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2598
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   'empirical via psi-scan North et al (1968)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       irregular_block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.150
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.149
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         0.163
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.9891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1010
_refine_ls_wR_factor_obs         0.0806
_reflns_number_observed          1660
_reflns_number_total             2238
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja002652t_1.cif
_cod_data_source_block           C11H12BN4O3ReS2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.9891P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.9891P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116235