New zinc(ii) metalloporphyrin: molecular structure, spectroscopic characterization, electrochemical sensing of dopamine, and catalytic dye degradation.
Bouicha, Mohamed Achraf; Mabrouk, Chama; Gassoumi, Bouzid; Barhoumi, Houcine; Molton, Florian; Loiseau, Frédérique; Roisnel, Thierry; Medina, Aracely Serrano; Cornejo Bravo, Jose Manuel; Lopez-Maldonado, Eduardo Alberto; Nasri, Habib; RSC advances 15 (2025) 9810–9827; doi:10.1039/d5ra00762c

data_7250215
_publ_section_title
;
 New zinc(ii) metalloporphyrin: molecular structure, spectroscopic
 characterization, electrochemical sensing of dopamine, and catalytic dye
 degradation.
;
_journal_issue                   13
_journal_name_full               'RSC advances'
_journal_page_first              9810
_journal_page_last               9827
_journal_paper_doi               10.1039/d5ra00762c
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C59 H45 Cl3 N6 O4 Zn'
_chemical_formula_weight         1073.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-05-26 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.352(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0739(14)
_cell_length_b                   33.003(3)
_cell_length_c                   11.6472(12)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.5136
_cell_volume                     4972.2(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.872
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+5.3727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10090
_reflns_number_total             11367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra00762c2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250215
_shelxl_version_number           2013-4
_shelx_res_checksum              2820
_publcif_funding_html
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;