Synthesis, characterisation and bioimaging of a fluorescent rhenium-containing PNA bioconjugate.
Gasser, Gilles; Pinto, Antonio; Neumann, Sebastian; Sosniak, Anna M.; Seitz, Michael; Merz, Klaus; Heumann, Rolf; Metzler-Nolte, Nils; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2304–2313; doi:10.1039/c2dt12114j

data_7018068
_publ_section_title
;
 Synthesis, characterisation and bioimaging of a fluorescent
 rhenium-containing PNA bioconjugate.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2304
_journal_page_last               2313
_journal_paper_doi               10.1039/c2dt12114j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C26 H23 Br N6 O4 Re'
_chemical_formula_weight         749.61
_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                74.586(9)
_cell_angle_beta                 85.973(10)
_cell_angle_gamma                86.817(9)
_cell_formula_units_Z            2
_cell_length_a                   9.707(5)
_cell_length_b                   10.899(5)
_cell_length_c                   12.796(6)
_cell_measurement_temperature    193(2)
_cell_volume                     1300.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7168
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    6.251
_exptl_absorpt_correction_T_max  0.3678
_exptl_absorpt_correction_T_min  0.3678
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.471
_refine_diff_density_min         -3.734
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+19.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                4358
_reflns_number_total             4498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12114j.txt
_cod_data_source_block           081204bt
_cod_depositor_comments
;

2018-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H46 Br2 N12 O8 Re2'
_cod_original_formula_weight         1499.23
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018068