New routes to bioconjugates of rhenium using the oxobis(dithiolato)rhenate(v) core
Choudhry, Uzma; Greenland, William E. P.; Goddard, William A.; Maclennan, Tom A. J.; Teat, Simon J.; Blower, Philip J.; Dalton Transactions  (2003) 311–; doi:10.1039/b209820b

data_7012299
_publ_section_title
;
 New routes to bioconjugates of rhenium using the
 oxobis(dithiolato)rhenate(v) core
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              311
_journal_paper_doi               10.1039/b209820b
_journal_year                    2003
_chemical_formula_sum            'C16 H24 N O7 Re S4'
_chemical_formula_weight         656.80
_chemical_name_systematic        'compound 2a'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4936(4)
_cell_length_b                   19.2134(6)
_cell_length_c                   9.2046(3)
_cell_measurement_reflns_used    11866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.38
_cell_volume                     2209.51(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6900
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0214P)^2^+2.7156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                5813
_reflns_number_total             5995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b209820b.txt
_cod_data_source_block           kent13
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7012299