Morphology dependant oxidation of aromatic alcohols by new symmetrical copper(II) metallatriangles formed by self-assembly of a shared bis-benzimidazolyl diamide ligand
Kuldeep Mahiya; Pavan Mathur; Inorganica Chimica Acta 399 (2013) 36–44; doi:

data_1516842
_publ_section_title
;
 Morphology dependant oxidation of aromatic alcohols by new symmetrical
 copper(II) metallatriangles formed by self-assembly of a shared
 bis-benzimidazolyl diamide ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              36
_journal_page_last               44
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety         'C90 H72 Cl3 Cu3 N18 O6, 3(Cl), 7.5(O)'
_chemical_formula_sum            'C90 H72 Cl6 Cu3 N18 O13.5'
_chemical_formula_weight         2024.97
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   27.3168(8)
_cell_length_b                   27.3168(8)
_cell_length_c                   49.6611(19)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     32092.7(18)
_computing_cell_refinement       'oxford diffraction'
_computing_data_collection       'oxford diffraction'
_computing_data_reduction        'oxford diffraction'
_computing_molecular_graphics    ortep
_computing_publication_material  'winGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford diffraction'
_diffrn_measurement_method       'omega and phi scan'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            55452
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12420
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         14005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+41.0682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                8706
_reflns_number_total             14005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-36-44-2.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2019-05-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C180 H144 Cl12 Cu6 N36 O27'
_cod_original_formula_weight         4049.95
_cod_original_formula_moiety         '2(C90 H72 Cl3 Cu3 N18 O6), 6(Cl), 15(O)'
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1516842