Concurrent Sensing of Benzene and Oxygen by a Crystalline Salt of Tris(5,6-dimethyl-1,10-phenanthroline)ruthenium(II)
Kari A. McGee; Brian J. Marquardt; Kent R. Mann; Inorganic Chemistry 47 (2008) 9143–9145; doi:10.1021/ic801287p

data_4306475
_publ_contact_author_address
;Department of Chemistry
University of Minnesota
207 Pleasant St SE
Minneapolis, MN 55455
;
_publ_contact_author_email       krmann@umn.edu
_publ_contact_author_fax         612-626-7541
_publ_contact_author_name        'Kent R. Mann'
_publ_contact_author_phone       612-625-3563
_publ_section_title
;
Concurrent Sensing of Benzene and Oxygen by a Crystalline Salt of
Tris(5,6-dimethyl-1,10-phenanthroline)ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9143
_journal_page_last               9145
_journal_paper_doi               10.1021/ic801287p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C65 H26 B2 Cl2 F48, 2(C32 H12 B F24), 2(C42 H36 N6 Ru), 2(C6 H6)'
_chemical_formula_sum            'C225 H134 B4 Cl2 F96 N12 Ru2'
_chemical_formula_weight         5145.72
_chemical_name_common            05229
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.714(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.231(2)
_cell_length_b                   16.6067(14)
_cell_length_c                   24.790(2)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.123
_cell_measurement_theta_min      2.154
_cell_volume                     11186.9(15)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108033
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.970000
_exptl_absorpt_correction_T_min  0.849770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1882
_refine_ls_number_reflns         19818
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+2.7352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                14137
_reflns_number_total             19818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801287p_si_002.cif
_cod_data_source_block           publication_text
_cod_original_cell_volume        11186.8(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306475