An anion induced multisignaling probe for Hg(2+) and its application for fish kidney and liver tissue imaging studies.
Mandal, Sandip; Banerjee, Arnab; Ghosh, Debasree; Mandal, Dipak Kumar; Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Garcia, Yann; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13186–13195; doi:10.1039/c5dt01854d

data_7035413
_publ_section_title
;
 An anion induced multisignaling probe for Hg(2+) and its application for
 fish kidney and liver tissue imaging studies.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13186
_journal_page_last               13195
_journal_paper_doi               10.1039/c5dt01854d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C34 H39 N4 O2, 0.5(Cl18 Hg6), 2(H2 O)'
_chemical_formula_sum            'C34 H43 Cl9 Hg3 N4 O4'
_chemical_formula_weight         1492.54
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-04 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.897(6)
_cell_angle_beta                 96.838(5)
_cell_angle_gamma                97.923(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4157(7)
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_cell_measurement_reflns_used    9233
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       MAR
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;

'120 images, \D\F 1.5\%' 

' 60 images, \D\F 1.5\%' 

;
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.984
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    10.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.071
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+20.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7408
_reflns_number_total             8405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01854d4.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7035413.cif.'
_cod_database_code               7035413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.413
_shelx_res_checksum              34519