Intracellular distribution and stability of a luminescent rhenium(i) tricarbonyl tetrazolato complex using epifluorescence microscopy in conjunction with X-ray fluorescence imaging.
Wedding, J. L.; Harris, H. H.; Bader, C. A.; Plush, S. E.; Mak, R.; Massi, M.; Brooks, D. A.; Lai, B.; Vogt, S.; Werrett, M. V.; Simpson, P. V.; Skelton, B. W.; Stagni, S.; Metallomics : integrated biometal science 9 (2017) 382–390; doi:10.1039/c6mt00243a

data_1544659
_publ_section_title
;
 Intracellular distribution and stability of a luminescent rhenium(i)
 tricarbonyl tetrazolato complex using epifluorescence microscopy in
 conjunction with X-ray fluorescence imaging.
;
_journal_issue                   4
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              382
_journal_page_last               390
_journal_paper_doi               10.1039/c6mt00243a
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C22 H12 I N6 O3 Re'
_chemical_formula_sum            'C22 H12 I N6 O3 Re'
_chemical_formula_weight         721.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-15T14:19:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-10-19 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.850(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0191(3)
_cell_length_b                   18.0476(8)
_cell_length_c                   16.9652(6)
_cell_measurement_reflns_used    8065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.607
_cell_measurement_theta_min      3.128
_cell_volume                     2117.44(15)
_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      -0.0852856
_diffrn_orient_matrix_UB_12      0.0017506
_diffrn_orient_matrix_UB_13      -0.0291879
_diffrn_orient_matrix_UB_21      -0.0565879
_diffrn_orient_matrix_UB_22      0.0019959
_diffrn_orient_matrix_UB_23      0.0308003
_diffrn_orient_matrix_UB_31      0.0066037
_diffrn_orient_matrix_UB_32      0.0391843
_diffrn_orient_matrix_UB_33      -0.0003076
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21406
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    7.236
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.219
_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    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.204
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                5461
_reflns_number_total             6157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6mt00243a2.cif
_cod_data_source_block           mxm94
_cod_depositor_comments          'Adding full bibliography for 1544659.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               1544659