Uptake and localisation of rhenium fac-tricarbonyl polypyridyls in fluorescent cell imaging experiments.
Fernández-Moreira, Vanesa; Thorp-Greenwood, Flora L; Amoroso, Angelo J.; Cable, Joanne; Court, Jonathan B.; Gray, Victoria; Hayes, Anthony J.; Jenkins, Robert L.; Kariuki, Benson M.; Lloyd, David; Millet, Coralie O.; Williams, Catrin Ff; Coogan, Michael P.; Organic & biomolecular chemistry 8 (2010) 3888–3901; doi:10.1039/c004610h

data_7153381
_publ_section_title
;
 Uptake and localisation of rhenium fac-tricarbonyl polypyridyls in
 fluorescent cell imaging experiments.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3888
_journal_page_last               3901
_journal_paper_doi               10.1039/c004610h
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C25 H23 B F4 N3 O5 Re'
_chemical_formula_sum            'C25 H23 B F4 N3 O5 Re'
_chemical_formula_weight         718.47
_chemical_name_common            'rhenium cyclohexanol ester'
_chemical_name_systematic        'rhenium cyclohexanol ester'
_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                   16.7420(3)
_cell_length_b                   12.4980(4)
_cell_length_c                   12.0760(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2526.80(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9889
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.881
_exptl_absorpt_correction_T_max  0.5280
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      3.094
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0000P)^2^+20.3767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4828
_reflns_number_total             5422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004610h.txt
_cod_data_source_block           C25H23BF4N3O5Re
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7153381