Cobalt(III)-containing penta-dentate "helmet"-type phthalogens: synthesis, solid-state structures and their thermal and electrochemical characterization.
Al-Shewiki, Rasha K; Weheabby, Saddam; Uhlig, Nell; Korb, Marcus; Pester, Tom; Zahn, Stefan; Grecchi, S.; Mussini, P. R.; Rüffer, Tobias; Lang, Heinrich; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3836–3854; doi:10.1039/d3dt03950a

data_7715044
_publ_section_title
;
 Cobalt(III)-containing penta-dentate "helmet"-type phthalogens:
 synthesis, solid-state structures and their thermal and electrochemical
 characterization.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3836
_journal_page_last               3854
_journal_paper_doi               10.1039/d3dt03950a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C10 H11 N3'
_chemical_formula_weight         173.22
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.512(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4806(7)
_cell_length_b                   8.2712(10)
_cell_length_c                   14.3479(14)
_cell_measurement_temperature    100(2)
_cell_volume                     882.03(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14034
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         5.95
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9501
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.8427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                1135
_reflns_number_total             1561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03950a2.cif
_cod_data_source_block           13dime
_cod_depositor_comments
'Adding full bibliography for 7715044--7715048.cif.'
_cod_database_code               7715044