Very Small and Soft Scorpionates: Water Stable Technetium Tricarbonyl Complexes Combining a Bis-agostic (k3-H, H, S) Binding Motif with Pendant and Integrated Bioactive Molecules
Maria, Leonor; Paulo, António; Santos, Isabel C.; Santos, Isabel; Kurz, Philipp; Spingler, Bernhard; Alberto, Roger; Journal of the American Chemical Society 128 (2006) 14590–14598; doi:10.1021/ja0644226

data_4119112
_publ_section_title
;
 Very Small and Soft Scorpionates:&#x00A0; Water Stable Technetium
 Tricarbonyl Complexes Combining a Bis-agostic (k3-H, H, S) Binding Motif
 with Pendant and Integrated Bioactive Molecules
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14590
_journal_page_last               14598
_journal_paper_doi               10.1021/ja0644226
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C10 H7 B N O3 Re S2'
_chemical_formula_weight         450.29
_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                71.669(10)
_cell_angle_beta                 77.421(13)
_cell_angle_gamma                87.599(11)
_cell_formula_units_Z            4
_cell_length_a                   7.3064(13)
_cell_length_b                   11.8405(12)
_cell_length_c                   16.476(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1320.0(4)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep3( Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6172
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.56
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.517
_exptl_absorpt_correction_T_max  0.1470
_exptl_absorpt_correction_T_min  0.0699
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'semi-empirical; North et al(1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.528
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                4195
_reflns_number_total             5718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0644226sup1.cif
_cod_data_source_block           repztzb
_cod_original_cell_volume        1320.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4119112
_cod_duplicate_entry 4111056