Six-Membered Spirocycle Triggered Probe for Visualizing Hg(2+) in Living Cells and Bacteria-EPS-Mineral Aggregates.
Yang, Zheng; Hao, Likai; Yin, Bing; She, Mengyao; Obst, Martin; Kappler, Andreas; Li, Jianli; Organic letters 15 (2013) 4334–4337; doi:10.1021/ol401795m

data_1512285
_publ_section_title
;
 Six-Membered Spirocycle Triggered Probe for Visualizing Hg(2+) in Living
 Cells and Bacteria-EPS-Mineral Aggregates.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4334
_journal_page_last               4337
_journal_paper_doi               10.1021/ol401795m
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C70 H68 Cl8 Hg4 N10 O4 S2'
_chemical_formula_weight         2263.42
_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
_cell_angle_alpha                116.117(4)
_cell_angle_beta                 99.996(5)
_cell_angle_gamma                98.015(5)
_cell_formula_units_Z            1
_cell_length_a                   12.698(4)
_cell_length_b                   12.742(4)
_cell_length_c                   13.457(4)
_cell_measurement_reflns_used    6366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.75
_cell_volume                     1867.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  0.2135
_exptl_absorpt_correction_T_min  0.1825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.737
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0810
_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^)+(0.0869P)^2^+41.3451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                4691
_reflns_number_total             6366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol401795m_si_004.cif
_cod_data_source_block           1-Hg
_cod_original_cell_volume        1867.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512285