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_7037032
_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         'C22 H20 Cl N2 O7 Re S'
_chemical_formula_sum            'C22 H20 Cl N2 O7 Re S'
_chemical_formula_weight         678.11
_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_date             2013-10-16T12:35:00-00:00
_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                90.450(8)
_cell_angle_beta                 92.944(8)
_cell_angle_gamma                110.770(9)
_cell_formula_units_Z            4
_cell_length_a                   11.5291(11)
_cell_length_b                   13.1863(12)
_cell_length_c                   16.323(2)
_cell_measurement_reflns_used    10050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.2592
_cell_measurement_theta_min      3.5799
_cell_volume                     2316.3(4)
_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 10.4738
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1129095
_diffrn_orient_matrix_UB_12      -0.0154726
_diffrn_orient_matrix_UB_13      -0.0599432
_diffrn_orient_matrix_UB_21      -0.0568851
_diffrn_orient_matrix_UB_22      0.0516226
_diffrn_orient_matrix_UB_23      0.0642902
_diffrn_orient_matrix_UB_31      0.0670495
_diffrn_orient_matrix_UB_32      0.112653
_diffrn_orient_matrix_UB_33      -0.0348643
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23868
_diffrn_reflns_theta_full        67.36
_diffrn_reflns_theta_max         67.36
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    12.585
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.188
_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            light_yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.64
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                6698
_reflns_number_total             8213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt03470a2.cif
_cod_data_source_block           mxm98
_cod_depositor_comments
'Adding full bibliography for 7037031--7037032.cif.'
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7037032