Oxygen Gas Sensing by Luminescence Quenching in Crystals of Cu(xantphos)(phen)+ Complexes
Conor S. Smith; Charles W. Branham; Brian J. Marquardt; Kent R. Mann; Journal of the American Chemical Society 132 (2010) 14079–14085; doi:10.1021/ja103112m

data_4103189
_publ_section_title
;
 Oxygen Gas Sensing by Luminescence Quenching in Crystals of
 Cu(xantphos)(phen)+ Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14079
_journal_page_last               14085
_journal_paper_doi               10.1021/ja103112m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, C32 H12 B F24'
_chemical_formula_sum            'C82 H52 B Cu F24 N2 O P2'
_chemical_formula_weight         1673.55
_chemical_name_common            09124
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.402(23)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.127(13)
_cell_length_b                   20.190(13)
_cell_length_c                   19.788(14)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.28
_cell_volume                     7628(9)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56974
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2113
_refine_ls_number_reflns         26506
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                18165
_reflns_number_total             26506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103112m_si_002.cif
_cod_data_source_block           09124a
_cod_original_cell_volume        7628(7)
_cod_database_code               4103189