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_7239940
_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            'C50 H28 Cl4 Co N6'
_chemical_formula_weight         913.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                83.38(3)
_cell_angle_beta                 83.88(3)
_cell_angle_gamma                88.67(3)
_cell_formula_units_Z            2
_cell_length_a                   11.081(2)
_cell_length_b                   13.386(3)
_cell_length_c                   15.426(3)
_cell_measurement_reflns_used    33066
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.165
_cell_volume                     2259.8(8)
_computing_cell_refinement       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '\k-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30240
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.915
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.2880 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.3047.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0638
_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^)+(0.1311P)^2^+0.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6899
_reflns_number_total             8766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08504a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7239940--7239941.cif.'
_cod_database_code               7239940
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              31221