Metal complexes of a novel heterocyclic benzimidazole ligand formed by rearrangement-cyclization of the corresponding Schiff base. Electrosynthesis, structural characterization and antimicrobial activity.
Casanova, I.; Durán, M L; Viqueira, J.; Sousa-Pedrares, A; Zani, F.; Real, J. A.; García-Vázquez, J A; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4325–4340; doi:10.1039/c8dt00532j

data_7045749
_publ_section_title
;
 Metal complexes of a novel heterocyclic benzimidazole ligand formed by
 rearrangement-cyclization of the corresponding Schiff base.
 Electrosynthesis, structural characterization and antimicrobial activity.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4325
_journal_page_last               4340
_journal_paper_doi               10.1039/c8dt00532j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C36 H24 Cu N4 O4'
_chemical_formula_weight         640.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-06 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.519(2)
_cell_angle_beta                 91.393(2)
_cell_angle_gamma                116.245(2)
_cell_formula_units_Z            4
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_cell_length_b                   12.9049(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.14
_cell_volume                     2936.1(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21051
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         1.763
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of G\"ottingen, Germany, 1996.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
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_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0615P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6285
_reflns_number_total             14259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00532j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7045747--7045753.cif.'
_cod_database_code               7045749
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              57422