Dirhodium Tetracarboxylate Scaffolds as Reversible Fluorescence-Based Nitric Oxide Sensors
Scott A. Hilderbrand; Mi Hee Lim; Stephen J. Lippard; Journal of the American Chemical Society 126 (2004) 4972–4978; doi:10.1021/ja038471j

data_4112455
_publ_section_title
;
 Dirhodium Tetracarboxylate Scaffolds as Reversible Fluorescence-Based
 Nitric Oxide Sensors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4972
_journal_page_last               4978
_journal_paper_doi               10.1021/ja038471j
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C40 H54 N6 O12 Rh2 S2'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 101.224(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   16.431(3)
_cell_length_c                   12.395(2)
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.20
_cell_volume                     2274.7(7)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.1365
_diffrn_reflns_av_sigmaI/netI    0.1674
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5387
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_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                3077
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038471jsi20040128_120203.cif
_cod_data_source_block           Complex7
_cod_original_cell_volume        2274.6(7)
_cod_database_code               4112455