Open shell (4<i>n</i> + 2)π and closed shell 4<i>n</i>π planar core-modified decaphyrins.
Shukla, Pragati; Ambhore, Madan D.; Anand, Venkataramanarao G.; Chemical science 15 (2024) 6022–6027; doi:10.1039/d3sc05251f

data_1571213
_publ_section_title
;
 Open shell (4<i>n</i> + 2)&#x3c0; and closed shell 4<i>n</i>&#x3c0;
 planar core-modified decaphyrins.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              6022
_journal_page_last               6027
_journal_paper_doi               10.1039/d3sc05251f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C68 H20 F20 O4 S6'
_chemical_formula_sum            'C68 H20 F20 O4 S6'
_chemical_formula_weight         1473.20
_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-2017/1
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.813(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.288(4)
_cell_length_b                   24.723(5)
_cell_length_c                   6.9501(15)
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.23
_cell_volume                     3138.6(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            67097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.796
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    0.328
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1472
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0092(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+6.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4773
_reflns_number_total             6679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05251f3.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
'Adding full bibliography for 1571213--1571216.cif.'
_cod_original_cell_volume        3138.6(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571213
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              82220
_shelx_fab_checksum              50798