Fused core-modified planar antiaromatic 32pi heptaphyrins: unusual synthesis and structural diversity
Ganesan Karthik; A. Srinivasan; C. H. Suresh; Tavarekere K. Chandrashekar; Chem.Commun. 50 (2014) 12127–; doi:10.1039/C4cc05475J

data_7115728
_publ_section_title
;
 Fused core-modified planar antiaromatic 32pi heptaphyrins: unusual
 synthesis and structural diversity
;
_journal_name_full               Chem.Commun.
_journal_page_first              12127
_journal_paper_doi               10.1039/C4cc05475J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C88 H78 N3 S5'
_chemical_formula_sum            'C88 H78 N3 S5'
_chemical_formula_weight         1337.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.144(10)
_cell_angle_beta                 90.062(7)
_cell_angle_gamma                107.934(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9864(12)
_cell_length_b                   14.484(2)
_cell_length_c                   40.078(5)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.39
_cell_volume                     4963.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            45404
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         18408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                9083
_reflns_number_total             18408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05475j2.cif
_cod_data_source_block           tkc_sap_233_0m
_cod_original_cell_volume        4963.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115728