Cu(II)-Catalyzed Oxidative Formation of 5,5'-Bistriazoles.
Brassard, Christopher J.; Zhang, Xiaoguang; Brewer, Christopher R.; Liu, Peiye; Clark, Ronald J.; Zhu, Lei; The Journal of organic chemistry 81 (2016) 12091–12105; doi:10.1021/acs.joc.6b01907

data_4037281
_publ_section_title
;
 Cu(II)-Catalyzed Oxidative Formation of 5,5'-Bistriazoles.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12091
_journal_page_last               12105
_journal_paper_doi               10.1021/acs.joc.6b01907
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C34 H34 N8 O2'
_chemical_formula_sum            'C34 H34 N8 O2'
_chemical_formula_weight         586.69
_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.899(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.130(5)
_cell_length_c                   19.212(7)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.20
_cell_volume                     3112.4(19)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         29.444
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_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.175
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_exptl_crystal_size_min          0.114
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8174
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_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+1.7778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6585
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01907_si_001.cif
_cod_data_source_block           zhu205
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4037281
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              463
_shelx_hkl_checksum              61196