Probe for simultaneous membrane and nucleus labeling in living cells and in vivo bioimaging using a two-photon absorption water-soluble Zn(ii) terpyridine complex with a reduced π-conjugation system.
Tian, Xiaohe; Zhang, Qiong; Zhang, Mingzhu; Uvdal, Kajsa; Wang, Qin; Chen, Junyang; Du, Wei; Huang, Bei; Wu, Jieying; Tian, Yupeng; Chemical science 8 (2017) 142–149; doi:10.1039/c6sc02342h

data_1543771
_publ_section_title
;
 Probe for simultaneous membrane and nucleus labeling in living cells and
 in vivo bioimaging using a two-photon absorption water-soluble Zn(ii)
 terpyridine complex with a reduced \p-conjugation system.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              142
_journal_page_last               149
_journal_paper_doi               10.1039/c6sc02342h
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C85 H75.5 F12 N10.5 O4 P2 Zn'
_chemical_formula_weight         1663.37
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-17 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.178(5)
_cell_angle_beta                 90.598(5)
_cell_angle_gamma                91.070(5)
_cell_formula_units_Z            2
_cell_length_a                   13.732(5)
_cell_length_b                   15.892(5)
_cell_length_c                   19.260(5)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.27
_cell_volume                     4091(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29661
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         14799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                7840
_reflns_number_total             14799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc02342h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543770--1543772.cif.

 Adding full bibliography for 1543770--1543772.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C85 H75.50 F12 N10.50 O4 P2 Zn'
_cod_database_code               1543771