Rhenium tetrazolato complexes coordinated to thioalkyl-functionalised phenanthroline ligands: synthesis, photophysical characterisation, and incubation in live HeLa cells.
Werrett, Melissa V.; Wright, Phillip J.; Simpson, Peter V.; Raiteri, Paolo; Skelton, Brian W.; Stagni, Stefano; Buckley, Alysia G.; Rigby, Paul J.; Massi, Massimiliano; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20636–20647; doi:10.1039/c5dt03470a

data_7037031
_publ_section_title
;
 Rhenium tetrazolato complexes coordinated to thioalkyl-functionalised
 phenanthroline ligands: synthesis, photophysical characterisation, and
 incubation in live HeLa cells.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20636
_journal_page_last               20647
_journal_paper_doi               10.1039/c5dt03470a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C17 H12 Cl N2 O4 Re S, C H2 Cl2'
_chemical_formula_sum            'C18 H14 Cl3 N2 O4 Re S'
_chemical_formula_weight         646.92
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             2013-11-08T09:50:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-20 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.147(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1763(5)
_cell_length_b                   20.8369(4)
_cell_length_c                   10.3782(3)
_cell_measurement_reflns_used    20072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.334
_cell_measurement_theta_min      2.888
_cell_volume                     2065.97(14)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0483516
_diffrn_orient_matrix_UB_12      0.0247206
_diffrn_orient_matrix_UB_13      0.0014393
_diffrn_orient_matrix_UB_21      0.056253
_diffrn_orient_matrix_UB_22      -0.0210593
_diffrn_orient_matrix_UB_23      0.0331437
_diffrn_orient_matrix_UB_31      0.0010865
_diffrn_orient_matrix_UB_32      -0.0102237
_diffrn_orient_matrix_UB_33      -0.0648316
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56790
_diffrn_reflns_theta_full        33
_diffrn_reflns_theta_max         33
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    6.399
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.08
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1240
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+3.1368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                6686
_reflns_number_total             7775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt03470a2.cif
_cod_data_source_block           mxm102
_cod_depositor_comments
'Adding full bibliography for 7037031--7037032.cif.'
_cod_original_cell_volume        2065.97(12)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7037031