[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_4085466
_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            'C20 H19 N7 O3'
_chemical_formula_weight         405.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.008(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.918(3)
_cell_length_b                   16.352(4)
_cell_length_c                   25.482(7)
_cell_measurement_reflns_used    1149
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      17.8545
_cell_measurement_theta_min      2.799
_cell_volume                     3695.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11510
_diffrn_reflns_theta_full        20.21
_diffrn_reflns_theta_max         20.21
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0738P)^2^+17.3765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                1464
_reflns_number_total             1761
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500664v_si_002.cif
_cod_data_source_block           7
_cod_original_cell_volume        3695.7(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4085466