Sensitive and Selective Chromogenic Sensing of Carbon Monoxide via Reversible Axial CO Coordination in Binuclear Rhodium Complexes
María E. Moragues; Julio Esteban; José Vicente Ros-Lis; Ramón Martínez-Máñez; M. Dolores Marcos; Manuel Martínez; Juan Soto; Félix Sancenón; Journal of the American Chemical Society 133 (2011) 15762–15772; doi:10.1021/ja206251r

data_4106881
_publ_section_title
;
 Sensitive and Selective Chromogenic Sensing of Carbon Monoxide via
 Reversible Axial CO Coordination in Binuclear Rhodium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15762
_journal_page_last               15772
_journal_paper_doi               10.1021/ja206251r
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H29 Cl3 F6 O5 P2 Rh2'
_chemical_formula_sum            'C42 H29 Cl3 F6 O5 P2 Rh2'
_chemical_formula_weight         1101.76
_chemical_name_common            BINCF3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-04-07T16:24:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0960(3)
_cell_length_b                   21.7150(9)
_cell_length_c                   21.0090(9)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     4314.5(3)
_computing_cell_refinement       'DENZO-SCALEPACK (Otwinowski, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction        'DENZO-SCALEPACK (Otwinowski, 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia,1997)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1501
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17622
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.4
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                4365
_reflns_number_total             9827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206251r_si_001.cif
_cod_data_source_block           shelxl_cor
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_database_code               4106881