Modulation of the organelle specificity in Re(i) tetrazolato complexes leads to labeling of lipid droplets
Bader, Christie A.; Brooks, Robert D.; Ng, Yeap S.; Sorvina, Alexandra; Werrett, Melissa V.; Wright, Phillip J.; Anwer, Ayad G.; Brooks, Douglas A.; Stagni, Stefano; Muzzioli, Sara; Silberstein, Morry; Skelton, Brian W.; Goldys, Ewa M.; Plush, Sally E.; Shandala, Tetyana; Massi, Massimiliano; RSC Adv. 4 (2014) 16345–; doi:10.1039/C4RA00050A

data_7235432
_publ_section_title
;
 Modulation of the organelle specificity in Re(i) tetrazolato complexes
 leads to labeling of lipid droplets
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              16345
_journal_paper_doi               10.1039/C4RA00050A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C21 H12 N7 O3 Re'
_chemical_formula_sum            'C21 H12 N7 O3 Re'
_chemical_formula_weight         596.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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             2012-03-26T08:54:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.688(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.78040(10)
_cell_length_b                   16.5729(4)
_cell_length_c                   17.5034(4)
_cell_measurement_reflns_used    15941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.8128
_cell_measurement_theta_min      3.6868
_cell_volume                     1964.71(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0359782081
_diffrn_orient_matrix_UB_12      0.0190095448
_diffrn_orient_matrix_UB_13      0.0329472575
_diffrn_orient_matrix_UB_21      -0.0179683838
_diffrn_orient_matrix_UB_22      -0.0384065291
_diffrn_orient_matrix_UB_23      0.0162926283
_diffrn_orient_matrix_UB_31      0.0967844082
_diffrn_orient_matrix_UB_32      -0.0000740333
_diffrn_orient_matrix_UB_33      0.0172932021
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63582
_diffrn_reflns_theta_full        38
_diffrn_reflns_theta_max         38
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    6.227
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
    CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
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            orange
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.007
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         10677
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                6772
_reflns_number_total             10677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ra00050a2.cif
_cod_data_source_block           mxm53
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7235432