Observation of novel oxygen•••oxygen interaction in supramolecular assembly of cobalt(III) Schiff base complexes: A combined experimental and computational study
Das, Mithun; Ghosh, Biswa Nath; Bauza, Antonio; Rissanen, Kari; Frontera, Antonio; Chattopadhyay, Shouvik; RSC Adv.  (2015) –; doi:10.1039/C5RA13960K

data_7221742
_publ_section_title
;
 Observation of novel oxygen&#x2022;&#x2022;&#x2022;oxygen interaction in
 supramolecular assembly of cobalt(III) Schiff base complexes: A combined
 experimental and computational study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13960K
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 Co N5 O3'
_chemical_formula_sum            'C28 H28 Co N5 O3'
_chemical_formula_weight         541.48
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2252(2)
_cell_length_b                   10.2252(2)
_cell_length_c                   50.0545(10)
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.9070
_cell_measurement_theta_min      4.6710
_cell_volume                     5233.43(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            9712
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         69.00
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    5.459
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
SQUEEZE was used to remove the contributions of acetonitrile molecule.
;
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.1035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                4405
_reflns_number_total             4839
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra13960k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5233.40(18)
_cod_original_sg_symbol_H-M      P43212
_cod_database_code               7221742