3-Chloromethylpyridyl bipyridine fac-tricarbonyl rhenium: a thiol-reactive luminophore for fluorescence microscopy accumulates in mitochondria
Amoroso, Angelo J.; Arthur, Richard J.; Coogan, Michael P.; Court, Jonathan B.; Fernández-Moreira, Vanesa; Hayes, Anthony J.; Lloyd, David; Millet, Coralie; Pope, Simon J. A.; New Journal of Chemistry 32 (2008) 1097–; doi:10.1039/b802215a

data_7053737
_publ_section_title
;
 3-Chloromethylpyridyl bipyridine fac-tricarbonyl rhenium: a
 thiol-reactive luminophore for fluorescence microscopy accumulates in
 mitochondria
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1097
_journal_paper_doi               10.1039/b802215a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         C19H14ClF6N3O3PRe
_chemical_formula_sum            'C19 H14 Cl F6 N3 O3 P Re'
_chemical_formula_weight         698.95
_chemical_melting_point          180
_chemical_name_common            chloromethylpyridylrheniumbipytricarbonyPF6
_chemical_name_systematic
;
3-chloromethylpyridylbipyridylrheniumtricarbonylhexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.743(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7391(4)
_cell_length_b                   11.5590(4)
_cell_length_c                   14.6082(5)
_cell_measurement_reflns_used    33013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2279.27(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo(Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep -3 for Windows (Farrugia, 1995)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1529
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31793
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    5.595
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+7.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3737
_reflns_number_total             5171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802215asup1.cif
_cod_data_source_block           C19H14Cl1F6N3O3PRe
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C19 H14 Cl1 F6 N3 O3 P Re'
_cod_database_code               7053737