Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement.
Molenbroek, Elwin; Straathof, Natan; Dück, Sebastian; Rashid, Zahid; van Lenthe, Joop H.; Lutz, Martin; Gandubert, Aurore; Klein Gebbink, Robertus J. M.; De Cola, Luisa; Bonnet, Sylvestre; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2973–2984; doi:10.1039/c2dt32488a

data_7022377
_publ_section_title
;
 Zinc coordination to the bapbpy ligand in homogeneous solutions and at
 liposomes: zinc detection via fluorescence enhancement.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2973
_journal_page_last               2984
_journal_paper_doi               10.1039/c2dt32488a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H16 Cl N6 Zn, Cl, 2(H2 O)'
_chemical_formula_sum            'C20 H20 Cl2 N6 O2 Zn'
_chemical_formula_weight         512.69
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.478(8)
_cell_angle_beta                 96.294(8)
_cell_angle_gamma                98.286(13)
_cell_formula_units_Z            2
_cell_length_a                   7.5685(14)
_cell_length_b                   12.3240(15)
_cell_length_c                   12.9455(19)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.77
_cell_volume                     1068.1(3)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval14, Twinabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11164
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2008/4
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0488P)^2^+1.5961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3146
_reflns_number_total             3868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt32488a.txt
_cod_data_source_block           s4337a
_cod_database_code               7022377