Bio-inspired enol-degradation for multipurpose oxygen sensing
Yu-Mo Zhang; Xiaojun Wang; Wen Li; Weiran Zhang; Minjie Li; Sean Xiao-An Zhang; Chem.Commun. 50 (2014) 13477–; doi:10.1039/C4cc05831C

data_7115876
_publ_section_title
;
 Bio-inspired enol-degradation for multipurpose oxygen sensing
;
_journal_name_full               Chem.Commun.
_journal_page_first              13477
_journal_paper_doi               10.1039/C4cc05831C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C55 H56 N2 O3'
_chemical_formula_weight         793.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.740(17)
_cell_angle_beta                 77.21(2)
_cell_angle_gamma                71.67(2)
_cell_formula_units_Z            2
_cell_length_a                   10.881(8)
_cell_length_b                   14.131(7)
_cell_length_c                   16.395(9)
_cell_measurement_temperature    295(2)
_cell_volume                     2227(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.1725
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19109
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9768
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.3491
_refine_ls_R_factor_gt           0.1624
_refine_ls_shift/su_max          2.008
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1934P)^2^+0.0996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3530
_refine_ls_wR_factor_ref         0.4566
_reflns_number_gt                2734
_reflns_number_total             9096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05831c2.cif
_cod_data_source_block           zym-1
_cod_database_code               7115876