Aerobic Oxidation of Alcohols and the Synthesis of Benzoxazoles Catalyzed by a Cuprocupric Coordination Polymer (Cu(+)-CP) Assisted by TEMPO.
Feng, Xun; Xu, Chen; Wang, Zhi-Qiang; Tang, Si-Fu; Fu, Wei-Jun; Ji, Bao-Ming; Wang, Li-Ya; Inorganic chemistry 54 (2015) 2088–; doi:10.1021/ic502884z

data_4342413
_publ_section_title
;
 Aerobic Oxidation of Alcohols and the Synthesis of Benzoxazoles Catalyzed
 by a Cuprocupric Coordination Polymer (Cu(+)-CP) Assisted by TEMPO.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2088
_journal_paper_doi               10.1021/ic502884z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2[Cu (C10 H8 N2) (C17 H9 N O8 S)], 2[Cu  (H2  O) (C10 H8 N2)], 2(H2 O)'
_chemical_formula_sum            'C64 H50 Cu4 N10 O20 S2'
_chemical_formula_weight         1569.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                88.851(2)
_cell_angle_beta                 77.519(2)
_cell_angle_gamma                84.557(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8222(11)
_cell_length_b                   11.0221(11)
_cell_length_c                   12.8735(12)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.6624
_cell_measurement_theta_min      2.2411
_cell_volume                     1492.5(3)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'APEX2 (Bruker, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9139
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                4114
_reflns_number_total             6597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic502884z_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4342412--4342414.cif.'
_cod_database_code               4342413