[Re(CO)3]+Complexes ofexo-Functionalized Tridentate “Click” Macrocycles: Synthesis, Stability, Photophysical Properties, Bioconjugation, and Antibacterial Activity
Noor, Asif; Huff, Gregory S.; Kumar, Sreedhar V.; Lewis, James E. M.; Paterson, Brett M.; Schieber, Christine; Donnelly, Paul S.; Brooks, Heather J. L.; Gordon, Keith C.; Moratti, Stephen C.; Crowley, James D.; Organometallics 33 (2014) 7031–; doi:10.1021/om500664v

data_4085467
_publ_section_title
;
 [Re(CO)3]+Complexes ofexo-Functionalized Tridentate &#x201C;Click&#x201D;
 Macrocycles: Synthesis, Stability, Photophysical Properties,
 Bioconjugation, and Antibacterial Activity
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7031
_journal_paper_doi               10.1021/om500664v
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C23 H19 Br N7 O6 Re'
_chemical_formula_weight         755.56
_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                66.484(11)
_cell_angle_beta                 76.119(11)
_cell_angle_gamma                70.788(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5826(17)
_cell_length_b                   11.031(2)
_cell_length_c                   13.594(3)
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      22.2875
_cell_measurement_theta_min      2.251
_cell_volume                     1234.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32686
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    6.595
_exptl_absorpt_correction_T_max  0.7339
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.019
_refine_diff_density_min         -2.161
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0978P)^2^+9.4529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                3585
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500664v_si_002.cif
_cod_data_source_block           7-Re
_cod_original_cell_volume        1234.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085467