Enhanced photocatalytic degradation of 2-thiobenzimidazole by the tris(8-quinolinolato)cobalt(iii) complex through peroxide adduct formation: theoretical and experimental investigations
Aguilar, Carlos Alberto Huerta; Narayanan, Jayanthi; López, José Abraham Balderas; Flores-Alamo, Marcos; Contreras, Enrique Fernando Velázquez; Gastélum, Karla Alejandra López; Alonzo, Fernando Rocha; Cabrera, Cristian Brayan Palacios; Cuevas, Alan Javier Santiago; New Journal of Chemistry 44 (2020) 4786–4797; doi:10.1039/C9NJ04027G

data_7059335
_publ_section_title
;
 Enhanced photocatalytic degradation of 2-thiobenzimidazole by the
 tris(8-quinolinolato)cobalt(iii) complex through peroxide adduct
 formation: theoretical and experimental investigations
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4786
_journal_page_last               4797
_journal_paper_doi               10.1039/C9NJ04027G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C27 H18 Co N3 O3, C2 H6 O'
_chemical_formula_sum            'C29 H24 Co N3 O4'
_chemical_formula_weight         537.44
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-03-19T11:14:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-19 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.965(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1941(6)
_cell_length_b                   12.9126(7)
_cell_length_c                   16.5167(9)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4614
_cell_measurement_theta_min      3.3628
_cell_volume                     2381.7(2)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.057039
_diffrn_orient_matrix_UB_12      -0.0240419
_diffrn_orient_matrix_UB_13      0.0012662
_diffrn_orient_matrix_UB_21      0.0278374
_diffrn_orient_matrix_UB_22      0.0486391
_diffrn_orient_matrix_UB_23      0.0080108
_diffrn_orient_matrix_UB_31      -0.0025993
_diffrn_orient_matrix_UB_32      -0.0085294
_diffrn_orient_matrix_UB_33      0.042274
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13622
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.461
_diffrn_reflns_theta_min         3.363
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+2.6982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0
_reflns_number_gt                3964
_reflns_number_total             5633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04027g2.cif
_cod_data_source_block           coclx2-128
_cod_depositor_comments
;Adding full bibliography for 7059335.cif.

 Adding full bibliography for 7059335.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059335
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.941