Synthesis, spectroscopic properties, structural characterization, and computational studies of a new non-centrosymmetric hybrid compound: bis-cyanato-N chromium(iii) meso-arylporphyrin complex
Dhifet, Mondher; Benzerroug, Nabil; Almutairi, Tahani M.; Alomari, Khadra B.; Tumanov, Nikolay; Issaoui, Noureddine; RSC Advances 15 (2025) 33410–33426; doi:10.1039/D5RA04378F

data_7250855
_publ_section_title
;
 Synthesis, spectroscopic properties, structural characterization, and
 computational studies of a new non-centrosymmetric hybrid compound:
 bis-cyanato-N chromium(iii) meso-arylporphyrin complex
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              33410
_journal_page_last               33426
_journal_paper_doi               10.1039/D5RA04378F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'C46 H28 Cr N6 O2, C18 H36 N2 Na O6, 0.406(C H Cl3)'
_chemical_formula_sum            'C64.41 H64.41 Cl1.22 Cr N8 Na O8'
_chemical_formula_weight         1196.67
_chemical_name_common
'(2,2,2-cryptand)-sodium bis(cyanato)[5,10,15,20-tetraphenylporphyrinato]chromate(III) chloroform solvate'
_chemical_name_systematic
'(2,2,2-cryptand)-sodium bis(cyanato)[5,10,15,20-tetraphenylporphyrinato]chromate(III) chloroform solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-08 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                63.553(3)
_cell_angle_beta                 69.614(3)
_cell_angle_gamma                71.150(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9467(12)
_cell_length_b                   16.0849(15)
_cell_length_c                   17.0355(16)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.2192
_cell_measurement_theta_min      2.1679
_cell_volume                     2917.1(5)
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2'
_computing_data_reduction        'APEX5 v2023.9-2 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            193286
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.552
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1253
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2053
_refine_ls_number_reflns         27027
_refine_ls_number_restraints     2760
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.5246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                23480
_reflns_number_total             27027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra04378f2.cif
_cod_data_source_block           nt1524_Tunisia_MD5_100K
_cod_database_code               7250855
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              32756