Cd(II)-terpyridine-based complex as a ratiometric fluorescent probe for pyrophosphate detection in solution and as an imaging agent in living cells.
Jiao, Shu-Yan; Li, Kun; Zhang, Wei; Liu, Yan-Hong; Huang, Zeng; Yu, Xiao-Qi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1358–1365; doi:10.1039/c4dt03022b

data_7033227
_publ_section_title
;
 Cd(II)-terpyridine-based complex as a ratiometric fluorescent probe for
 pyrophosphate detection in solution and as an imaging agent in living
 cells.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1358
_journal_page_last               1365
_journal_paper_doi               10.1039/c4dt03022b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C58 H38 Cd2 N10 O12'
_chemical_formula_sum            'C58 H38 Cd2 N10 O12'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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Olex2 1.2
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_orient_matrix_UB_12      -0.0703345000
_diffrn_orient_matrix_UB_13      0.1021958000
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_diffrn_orient_matrix_UB_22      -0.1245264000
_diffrn_orient_matrix_UB_23      -0.0341677000
_diffrn_orient_matrix_UB_31      0.1275032000
_diffrn_orient_matrix_UB_32      0.0589811000
_diffrn_orient_matrix_UB_33      -0.0460027000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0410
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_diffrn_reflns_point_group_measured_fraction_full 0.796
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         58.927
_diffrn_reflns_theta_min         4.440
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18547
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.6
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_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3726
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_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0870P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3531
_reflns_number_total             3726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03022b2.cif
_cod_data_source_block           6402jsy
_cod_depositor_comments          'Adding full bibliography for 7033227.cif.'
_cod_original_cell_volume        1290.83(12)
_cod_database_code               7033227
_shelxl_version_number           2014-1
_reflns_odcompleteness_completeness 99.96
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_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C4(H4), C13(H13), C24(H24), C7(H7), C26(H26), C16(H16),
 C23(H23), C17(H17), C2(H2), C22(H22), C9(H9), C28(H28), C29(H29), C21(H21),
 C14(H14), C27(H27), C1(H1)
;
_shelx_res_checksum              94996