Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the structural and electronic properties of meso-tetra(para-methoxy) and meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination compounds. Application in the catalytic degradation of methylene blue dye
Guergueb, Mouhieddinne; Nasri, Soumaya; Brahmi, Jihed; Loiseau, Frédérique; Molton, Florian; Roisnel, Thierry; Guerineau, Vincent; Turowska-Tyrk, Ilona; Aouadi, Kaïss; Nasri, Habib; RSC Advances 10 (2020) 6900–6918; doi:10.1039/C9RA08504A

data_7239941
_publ_section_title
;
 Effect of the coordination of \p-acceptor 4-cyanopyridine ligand on the
 structural and electronic properties of meso-tetra(para-methoxy) and
 meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination
 compounds. Application in the catalytic degradation of methylene blue dye
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6900
_journal_page_last               6918
_journal_paper_doi               10.1039/C9RA08504A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C55 H41 Cl3 Co N6 O4'
_chemical_formula_weight         1015.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.378(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.676(4)
_cell_length_b                   13.4126(15)
_cell_length_c                   19.944(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5471
_cell_measurement_theta_min      2.5466
_cell_volume                     9544.6(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39202
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.038
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0791P)^2^+50.8704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7380
_reflns_number_total             9176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08504a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7239940--7239941.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239941
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              39486