Topoisomers and aromaticity of a redox active 50π core-modified isophlorinoid.
Udaya, Hosahalli S.; Basavarajappa, Ashokkumar; Gopalakrishna, Tullimilli Y.; Anand, Venkataramanarao G.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc05637b

data_7131052
_publ_section_title
;
 Topoisomers and aromaticity of a redox active 50&#x3c0; core-modified
 isophlorinoid.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05637b
_journal_year                    2022
_chemical_formula_moiety         'C110 H20 F50 S10, C H3 C N'
_chemical_formula_sum            'C112 H23 F50 N S10'
_chemical_formula_weight         2652.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.552(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.655(3)
_cell_length_b                   31.011(4)
_cell_length_c                   33.670(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.23
_cell_volume                     22291(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            239144
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.159
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             10496
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
PLATON/SQUEEZE was used to correct the diffraction data for the 
contribution from disordered lattice solvent (acetonitrile). 
The solvent accessible void volume per unit 
cell was 3312 \%A^3^ and Electron Count/unit Cell was 186 e\%A^-3^, 
estimated by PLATON. This electron count corresponds to eight 
acetonitrile molecules in the unit cell. However, they have been 
included in SFAC and UNIT instructions to get the correct molecular 
formula of the asymmetric unit, including formula weight, 
crystal density and F(000). 
;
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2774
_refine_ls_number_reflns         39241
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.1213
_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^)+(0.1699P)^2^+174.5015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.3842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18429
_reflns_number_total             39241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05637b2.cif
_cod_data_source_block           10_acn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131052
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.980
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              30113
_shelx_hkl_checksum              44271
_shelx_fab_checksum              62502