Porous Crystalline Ruthenium Complexes Are Oxygen Sensors
Kari A. McGee; David J. Veltkamp; Brian J. Marquardt; Kent R. Mann; Journal of the American Chemical Society 129 (2007) 15092–15093; doi:10.1021/ja0681772

data_4110272
_publ_section_title
;
 Porous Crystalline Ruthenium Complexes Are Oxygen Sensors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15092
_journal_page_last               15093
_journal_paper_doi               10.1021/ja0681772
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C36 H24 N6 Ru, 2(C24 B F20)'
_chemical_formula_sum            'C84 H24 B2 F40 N6 Ru'
_chemical_formula_weight         1999.78
_chemical_name_common            05151x
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8314(6)
_cell_length_b                   12.8314(6)
_cell_length_c                   44.695(4)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    173(2)
_cell_volume                     7358.8(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area-detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            87407
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.940000
_exptl_absorpt_correction_T_min  0.848191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
'Flack H D (1983), 8344 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         16927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0366P)^2^+7.6582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                14520
_reflns_number_total             16927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0681772rom20061115_113050.cif
_cod_data_source_block           05151x
_cod_original_cell_volume        7358.9(8)
_cod_database_code               4110272