Intracellular distribution of fluorescent copper and zinc bis(thiosemicarbazonato) complexes measured with fluorescence lifetime spectroscopy.
Hickey, James L.; James, Janine L.; Henderson, Clare A.; Price, Katherine A.; Mot, Alexandra I.; Buncic, Gojko; Crouch, Peter J.; White, Jonathan M.; White, Anthony R.; Smith, Trevor A.; Donnelly, Paul S.; Inorganic chemistry 54 (2015) 9556–9567; doi:10.1021/acs.inorgchem.5b01599

data_4346512
_publ_section_title
;
 Intracellular distribution of fluorescent copper and zinc
 bis(thiosemicarbazonato) complexes measured with fluorescence lifetime
 spectroscopy.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9556
_journal_page_last               9567
_journal_paper_doi               10.1021/acs.inorgchem.5b01599
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C30 H41 B F2 N8 O2 S4 Zn'
_chemical_formula_weight         788.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                114.133(17)
_cell_angle_beta                 111.069(15)
_cell_angle_gamma                90.039(14)
_cell_formula_units_Z            2
_cell_length_a                   11.0973(17)
_cell_length_b                   13.769(3)
_cell_length_c                   13.847(2)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    130.0(2)
_cell_measurement_theta_max      72.7884
_cell_measurement_theta_min      3.5656
_cell_volume                     1774.5(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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130.0(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.2313
_diffrn_reflns_av_unetI/netI     0.4792
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12139
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         3.571
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.1023
_exptl_crystal_size_mid          0.0615
_exptl_crystal_size_min          0.0120
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.544
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.544
_refine_ls_R_factor_all          0.2188
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1806
_reflns_number_total             6370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01599_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1774.6(6)
_cod_database_code               4346512
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'James Zn complex'
_shelx_res_checksum              25802
_shelx_hkl_checksum              65995