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_7045751
_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            'C255 H176 N32 Ni8 O33'
_chemical_formula_weight         4685.95
_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   mixed
_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                62.112(2)
_cell_angle_beta                 87.140(2)
_cell_angle_gamma                73.869(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0581(5)
_cell_length_b                   21.9334(9)
_cell_length_c                   22.0213(9)
_cell_measurement_reflns_used    13758
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      65.08
_cell_measurement_theta_min      0.88
_cell_volume                     5331.3(4)
_computing_cell_refinement       'Nonius Collect - HKL2000'
_computing_data_collection       'Nonius Collect - HKL2000'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'FR591-KappaCCD2000 Bruker-Nonius'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.2007
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46717
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         65.139
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.618
_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    1.460
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0119(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1512
_refine_ls_number_reflns         16951
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0903
_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^)+(0.1613P)^2^+4.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14466
_reflns_number_total             16951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00532j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7045747--7045753.cif.'
_cod_database_code               7045751
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              15492
_shelx_fab_checksum              67191