Benzimidazole-triazole ligands with pendent triazole functionality: unexpected formation and effects on copper-catalyzed aerobic alcohol oxidation.
Kongkaew, Manisa; Sitthisuwannakul, Kannika; Nakarajouyphon, Vasut; Pornsuwan, Soraya; Kongsaeree, Palangpon; Sangtrirutnugul, Preeyanuch; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16810–16819; doi:10.1039/c6dt02770a

data_7040582
_publ_section_title
;
 Benzimidazole-triazole ligands with pendent triazole functionality:
 unexpected formation and effects on copper-catalyzed aerobic alcohol
 oxidation.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16810
_journal_page_last               16819
_journal_paper_doi               10.1039/c6dt02770a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H30 Cl2 Cu N8'
_chemical_formula_sum            'C24 H30 Cl2 Cu N8'
_chemical_formula_weight         565.00
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-12 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4943(12)
_cell_angle_gamma                90
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_cell_length_c                   17.5823(7)
_cell_measurement_reflns_used    8731
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.793
_cell_measurement_theta_min      4.104
_cell_volume                     2647.59(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293
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_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.809
_diffrn_reflns_Laue_measured_fraction_max 0.956
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9486
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.793
_diffrn_reflns_theta_min         4.104
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
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_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
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_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0125(17)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3880
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0972P)^2^+2.9114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2805
_reflns_number_total             3880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02770a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7040582--7040583.cif.'
_cod_database_code               7040582
_shelxl_version_number           2014-3
_shelx_res_checksum              62345