Very bright europium complexes that stain cellular mitochondria
James W. Walton; Adrien Bourdolle; Stephen J. Butler; Marine Soulie; Martina Delbianco; Brian K. McMahon; Robert Pal; Horst Puschmann; Jurriaan M. Zwier; Laurent Lamarque; Olivier Maury; Chantal Andraud; David Parker; Chemical communications (Cambridge, England) 49 (2013) 1600–1602; doi:10.1039/c2cc35247h

data_7108850
_publ_section_title
;
 Very bright europium complexes that stain cellular mitochondria
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1600
_journal_page_last               1602
_journal_paper_doi               10.1039/c2cc35247h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C69 H60 Eu N6 O9 P3, 5(H2 O)'
_chemical_formula_sum            'C69 H70 Eu N6 O14 P3'
_chemical_formula_weight         1452.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-08
_audit_creation_method
;
Olex2 1.2-dev
(compiled Nov 28 2011 12:13:00, GUI svn.r3563)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.313(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6945(12)
_cell_length_b                   17.1374(14)
_cell_length_c                   22.847(2)
_cell_measurement_reflns_used    3119
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.2173
_cell_measurement_theta_min      2.5456
_cell_volume                     6682.1(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.38 (release 10-08-2010 CrysAlis171 .NET)
(compiled Aug 10 2010,17:59:35)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.38 (release 10-08-2010 CrysAlis171 .NET)
(compiled Aug 10 2010,17:59:35)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.38 (release 10-08-2010 CrysAlis171 .NET)
(compiled Aug 10 2010,17:59:35)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.0756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -67.00 7.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.0928 -38.0000 90.0000 74

2 omega -89.00 -47.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.0928 -176.0000 -28.0000 42

3 omega -44.00 48.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.0928 38.0000 -90.0000 92

4 omega 42.00 87.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- 18.5616 -143.0000 36.0000 45

5 omega -91.00 7.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.0928 -38.0000 -150.0000 98

6 omega -95.00 -32.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.0928 179.0000 -120.0000 63

7 omega -91.00 7.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.0928 -38.0000 -60.0000 98

8 omega 11.00 70.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- 18.5616 -116.0000 161.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0099448000
_diffrn_orient_matrix_UB_12      0.0367553000
_diffrn_orient_matrix_UB_13      -0.0142259000
_diffrn_orient_matrix_UB_21      -0.0051825000
_diffrn_orient_matrix_UB_22      -0.0177657000
_diffrn_orient_matrix_UB_23      -0.0288285000
_diffrn_orient_matrix_UB_31      -0.0400011000
_diffrn_orient_matrix_UB_32      -0.0068234000
_diffrn_orient_matrix_UB_33      -0.0015316000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.2144
_diffrn_reflns_av_unetI/netI     0.1772
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.38 (release 10-08-2010 CrysAlis171 .NET)
(compiled Aug 10 2010,17:59:35)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.1948
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.0249
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11752
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+31.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                8026
_reflns_number_total             11752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35247h.txt
_cod_data_source_block           jw-170a
_cod_original_cell_volume        6682.1(9)
_cod_database_code               7108850
_chemical_oxdiff_formula         C70H70O3N6P3Eu
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32