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_7115729
_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 H79 N3 S3 Se2'
_chemical_formula_sum            'C88 H79 N3 S3 Se2'
_chemical_formula_weight         1432.64
_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                90.0360(10)
_cell_angle_beta                 89.9970(10)
_cell_angle_gamma                107.9710(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9330(2)
_cell_length_b                   14.5081(4)
_cell_length_c                   40.1827(9)
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.40
_cell_volume                     4953.6(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            61768
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         18868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1875P)^2^+0.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.3167
_reflns_number_gt                9645
_reflns_number_total             18868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05475j2.cif
_cod_data_source_block           tkc-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115729