An Amide-Containing Metal-Organic Tetrahedron Responding to a Spin-Trapping Reaction in a Fluorescent Enhancement Manner for Biological Imaging of NO in Living Cells
Jian Wang; Cheng He; Pengyan Wu; Jing Wang; Chunying Duan; Journal of the American Chemical Society 133 (2011) 12402–12405; doi:10.1021/ja2048489

data_4106570
_publ_section_title
;
 An Amide-Containing Metal-Organic Tetrahedron Responding to a
 Spin-Trapping Reaction in a Fluorescent Enhancement Manner for Biological
 Imaging of NO in Living Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12402
_journal_page_last               12405
_journal_paper_doi               10.1021/ja2048489
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C178 H148 Ce4 N30 O31'
_chemical_formula_weight         3763.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   30.927(11)
_cell_length_b                   30.927(11)
_cell_length_c                   86.90(6)
_cell_measurement_temperature    180(2)
_cell_volume                     71982(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       102
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            122299
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.802
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       block
_exptl_crystal_F_000             22872
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14083
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                7075
_reflns_number_total             14083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2048489_si_002.cif
_cod_data_source_block           ce1
_cod_original_cell_volume        71982(65)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4106570